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Phenylpropanoids and polyketides

Phenylpropaniods are organic compounds characterized by having an aromatic ring and a three-carbon propene tail. Polyketides are compounds characterized by having two or more carbonyl functional groups connected with a single carbon atom.
Phenylpropanoic acids (348)
Cinnamic acids and derivatives (260)
Flavonoids (157)
Coumarins and derivatives (139)
Linear 1 3-diarylpropanoids (64)
Depsides and depsidones (41)
Tetracyclines (40)
Cinnamaldehydes (29)
Stilbenes (27)
Anthracyclines (22)
Isoflavonoids (18)
Cinnamyl alcohols (10)
Isocoumarins and derivatives (5)
Dihydrocoumarins (3)
Diarylheptanoids (2)
Macrolides and analogues (2)

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1 – 15 of 500 results
1

4-Isobutyl-alpha-methylphenylacetic acid, 99%

CAS: 15687-27-1 Molecular Formula: C13H18O2 Molecular Weight (g/mol): 206.29 MDL Number: MFCD00010393 InChI Key: HEFNNWSXXWATRW-UHFFFAOYNA-N Synonym: ibuprofen,2-4-isobutylphenyl propanoic acid,motrin,brufen,nurofen,advil,dolgit,liptan,nuprin,anflagen PubChem CID: 3672 ChEBI: CHEBI:5855 IUPAC Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

EDGE
PubChem CID 3672
CAS 15687-27-1
Molecular Weight (g/mol) 206.29
ChEBI CHEBI:5855
MDL Number MFCD00010393
SMILES CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
Synonym ibuprofen,2-4-isobutylphenyl propanoic acid,motrin,brufen,nurofen,advil,dolgit,liptan,nuprin,anflagen
IUPAC Name 2-[4-(2-methylpropyl)phenyl]propanoic acid
InChI Key HEFNNWSXXWATRW-UHFFFAOYNA-N
Molecular Formula C13H18O2
2

alpha-Bromocinnamaldehyde, 98%

CAS: 5443-49-2 Molecular Formula: C9H7BrO Molecular Weight (g/mol): 211.058 MDL Number: MFCD00006965 InChI Key: WQRWNOKNRHCLHV-TWGQIWQCSA-N Synonym: alpha-bromocinnamaldehyde,2-bromo-3-phenylacrylaldehyde,alphabrocine,2-bromo-3-phenyl-2-propenal,bromocinnamal,alpha-bromocinnamic aldehyde,ccris 3924,b 37 van,2-propenal, 2-bromo-3-phenyl,cinnamaldehyde, alpha-bromo PubChem CID: 5369403 IUPAC Name: (Z)-2-bromo-3-phenylprop-2-enal SMILES: C1=CC=C(C=C1)C=C(C=O)Br

PubChem CID 5369403
CAS 5443-49-2
Molecular Weight (g/mol) 211.058
MDL Number MFCD00006965
SMILES C1=CC=C(C=C1)C=C(C=O)Br
Synonym alpha-bromocinnamaldehyde,2-bromo-3-phenylacrylaldehyde,alphabrocine,2-bromo-3-phenyl-2-propenal,bromocinnamal,alpha-bromocinnamic aldehyde,ccris 3924,b 37 van,2-propenal, 2-bromo-3-phenyl,cinnamaldehyde, alpha-bromo
IUPAC Name (Z)-2-bromo-3-phenylprop-2-enal
InChI Key WQRWNOKNRHCLHV-TWGQIWQCSA-N
Molecular Formula C9H7BrO
3

alpha-Methylcinnamic acid, 99%

CAS: 1199-77-5 Molecular Formula: C10H10O2 Molecular Weight (g/mol): 162.19 MDL Number: MFCD00002652 InChI Key: XNCRUNXWPDJHGV-BQYQJAHWSA-N Synonym: alpha-methylcinnamic acid,2-methyl-3-phenylacrylic acid,2e-2-methyl-3-phenylprop-2-enoic acid,a-methylcinnamic acid,2e-2-methyl-3-phenylacrylic acid,.alpha.-methylcinnamic acid,e-2-methyl-3-phenylacrylic acid,2-propenoic acid, 2-methyl-3-phenyl,alpha-methyl cinnamic acid,e-2-methyl-3-phenylprop-2-enoic acid PubChem CID: 637817 IUPAC Name: (E)-2-methyl-3-phenylprop-2-enoic acid SMILES: C\C(=C/C1=CC=CC=C1)C(O)=O

PubChem CID 637817
CAS 1199-77-5
Molecular Weight (g/mol) 162.19
MDL Number MFCD00002652
SMILES C\C(=C/C1=CC=CC=C1)C(O)=O
Synonym alpha-methylcinnamic acid,2-methyl-3-phenylacrylic acid,2e-2-methyl-3-phenylprop-2-enoic acid,a-methylcinnamic acid,2e-2-methyl-3-phenylacrylic acid,.alpha.-methylcinnamic acid,e-2-methyl-3-phenylacrylic acid,2-propenoic acid, 2-methyl-3-phenyl,alpha-methyl cinnamic acid,e-2-methyl-3-phenylprop-2-enoic acid
IUPAC Name (E)-2-methyl-3-phenylprop-2-enoic acid
InChI Key XNCRUNXWPDJHGV-BQYQJAHWSA-N
Molecular Formula C10H10O2
4

alpha-Methylcinnamaldehyde, predominantly (E), 97%

CAS: 101-39-3 Molecular Formula: C10H10O Molecular Weight (g/mol): 146.19 MDL Number: MFCD00006976 InChI Key: VLUMOWNVWOXZAU-CLFYSBASSA-N Synonym: alpha-methylcinnamaldehyde,a-methylcinnamaldehyde,2-propenal, 2-methyl-3-phenyl,2-methyl-3-phenylprop-2-enal,e-2-methyl-3-phenylpropenal,2-methyl-3-phenylacrylaldehyde,e-2-methyl-3-phenylacrylaldehyde,2-methyl-3-phenyl-2-propenal,2-methyl-3-phenylacrolein,alpha-methyl-trans-cinnamaldehyde PubChem CID: 5372813 SMILES: C\C(C=O)=C\C1=CC=CC=C1

PubChem CID 5372813
CAS 101-39-3
Molecular Weight (g/mol) 146.19
MDL Number MFCD00006976
SMILES C\C(C=O)=C\C1=CC=CC=C1
Synonym alpha-methylcinnamaldehyde,a-methylcinnamaldehyde,2-propenal, 2-methyl-3-phenyl,2-methyl-3-phenylprop-2-enal,e-2-methyl-3-phenylpropenal,2-methyl-3-phenylacrylaldehyde,e-2-methyl-3-phenylacrylaldehyde,2-methyl-3-phenyl-2-propenal,2-methyl-3-phenylacrolein,alpha-methyl-trans-cinnamaldehyde
InChI Key VLUMOWNVWOXZAU-CLFYSBASSA-N
Molecular Formula C10H10O
5

alpha-Methylhydrocinnamic acid, 98%

CAS: 1009-67-2 Molecular Formula: C10H12O2 Molecular Weight (g/mol): 164.20 MDL Number: MFCD00192301 InChI Key: MCIIDRLDHRQKPH-UHFFFAOYNA-N Synonym: 2-benzylpropionic acid,alpha-methylhydrocinnamic acid,2-methyl-3-phenylpropionic acid,2-benzylpropanoic acid,2-methyl-3-phenyl-propionic acid,acmc-20ao3h,alpha-methylhydrocinnamicacid,alpha-methyl-hydrocinnamic acid,2-methyl-3-phenyl-propanoic acid,# PubChem CID: 99862 IUPAC Name: 2-methyl-3-phenylpropanoic acid SMILES: CC(CC1=CC=CC=C1)C(O)=O

PubChem CID 99862
CAS 1009-67-2
Molecular Weight (g/mol) 164.20
MDL Number MFCD00192301
SMILES CC(CC1=CC=CC=C1)C(O)=O
Synonym 2-benzylpropionic acid,alpha-methylhydrocinnamic acid,2-methyl-3-phenylpropionic acid,2-benzylpropanoic acid,2-methyl-3-phenyl-propionic acid,acmc-20ao3h,alpha-methylhydrocinnamicacid,alpha-methyl-hydrocinnamic acid,2-methyl-3-phenyl-propanoic acid,#
IUPAC Name 2-methyl-3-phenylpropanoic acid
InChI Key MCIIDRLDHRQKPH-UHFFFAOYNA-N
Molecular Formula C10H12O2
6

4-Chloro-alpha-methylphenylacetic acid, 97%

CAS: 938-95-4 Molecular Formula: C9H9ClO2 Molecular Weight (g/mol): 184.619 MDL Number: MFCD00044670 InChI Key: YOZILQVNIWNPFP-UHFFFAOYSA-N Synonym: 2-4-chlorophenyl propanoic acid,4-chloro-alpha-methylphenylacetic acid,dl-2-4-chlorophenyl propan-oic acid,dl-p-chloro-.alpha.-methylphenylacetic acid,benzeneacetic acid, 4-chloro-.alpha.-methyl,dl-2-4-chlorophenyl propanoic acid,2-4-chloro-phenyl-propionic acid,dl-4-chloro-alpha-methylphenylacetic acid,?-p-chlorohydratropic acid,4-chloro methylphenylacetic acid PubChem CID: 102525 IUPAC Name: 2-(4-chlorophenyl)propanoic acid SMILES: CC(C1=CC=C(C=C1)Cl)C(=O)O

PubChem CID 102525
CAS 938-95-4
Molecular Weight (g/mol) 184.619
MDL Number MFCD00044670
SMILES CC(C1=CC=C(C=C1)Cl)C(=O)O
Synonym 2-4-chlorophenyl propanoic acid,4-chloro-alpha-methylphenylacetic acid,dl-2-4-chlorophenyl propan-oic acid,dl-p-chloro-.alpha.-methylphenylacetic acid,benzeneacetic acid, 4-chloro-.alpha.-methyl,dl-2-4-chlorophenyl propanoic acid,2-4-chloro-phenyl-propionic acid,dl-4-chloro-alpha-methylphenylacetic acid,?-p-chlorohydratropic acid,4-chloro methylphenylacetic acid
IUPAC Name 2-(4-chlorophenyl)propanoic acid
InChI Key YOZILQVNIWNPFP-UHFFFAOYSA-N
Molecular Formula C9H9ClO2
7

α-Bromocinnamaldehyde, 98%, Thermo Scientific™

CAS: 5443-49-2 InChI Key: WQRWNOKNRHCLHV-TWGQIWQCSA-N Synonym: alpha-bromocinnamaldehyde,2-bromo-3-phenylacrylaldehyde,alphabrocine,2-bromo-3-phenyl-2-propenal,bromocinnamal,alpha-bromocinnamic aldehyde,ccris 3924,b 37 van,2-propenal, 2-bromo-3-phenyl,cinnamaldehyde, alpha-bromo PubChem CID: 5369403 IUPAC Name: (Z)-2-bromo-3-phenylprop-2-enal SMILES: C1=CC=C(C=C1)C=C(C=O)Br

PubChem CID 5369403
CAS 5443-49-2
SMILES C1=CC=C(C=C1)C=C(C=O)Br
Synonym alpha-bromocinnamaldehyde,2-bromo-3-phenylacrylaldehyde,alphabrocine,2-bromo-3-phenyl-2-propenal,bromocinnamal,alpha-bromocinnamic aldehyde,ccris 3924,b 37 van,2-propenal, 2-bromo-3-phenyl,cinnamaldehyde, alpha-bromo
IUPAC Name (Z)-2-bromo-3-phenylprop-2-enal
InChI Key WQRWNOKNRHCLHV-TWGQIWQCSA-N
9

4-Methylumbelliferone, 97%

CAS: 90-33-5 Molecular Formula: C10H8O3 Molecular Weight (g/mol): 176.17 MDL Number: MFCD00006866 InChI Key: HSHNITRMYYLLCV-UHFFFAOYSA-N Synonym: 4-methylumbelliferone,hymecromone,7-hydroxy-4-methylcoumarin,imecromone,7-hydroxy-4-methyl-2h-chromen-2-one,cholestil,mendiaxon,4-methyl-7-hydroxycoumarin,beta-methylumbelliferone,bilcolic PubChem CID: 5280567 ChEBI: CHEBI:17224 IUPAC Name: 7-hydroxy-4-methylchromen-2-one SMILES: CC1=CC(=O)OC2=CC(O)=CC=C12

EDGE
PubChem CID 5280567
CAS 90-33-5
Molecular Weight (g/mol) 176.17
ChEBI CHEBI:17224
MDL Number MFCD00006866
SMILES CC1=CC(=O)OC2=CC(O)=CC=C12
Synonym 4-methylumbelliferone,hymecromone,7-hydroxy-4-methylcoumarin,imecromone,7-hydroxy-4-methyl-2h-chromen-2-one,cholestil,mendiaxon,4-methyl-7-hydroxycoumarin,beta-methylumbelliferone,bilcolic
IUPAC Name 7-hydroxy-4-methylchromen-2-one
InChI Key HSHNITRMYYLLCV-UHFFFAOYSA-N
Molecular Formula C10H8O3
10

Benzoin, 99%

CAS: 119-53-9 Molecular Formula: C14H12O2 Molecular Weight (g/mol): 212.25 MDL Number: MFCD00004496 InChI Key: ISAOCJYIOMOJEB-UHFFFAOYNA-N Synonym: benzoin,2-hydroxy-2-phenylacetophenone,benzoylphenylcarbinol,benzoin tincture,+--benzoin,ethanone, 2-hydroxy-1,2-diphenyl,bitter almond oil camphor,phenylbenzoyl carbinol,2-hydroxy-1,2-diphenylethan-1-one,alpha-hydroxybenzyl phenyl ketone PubChem CID: 8400 ChEBI: CHEBI:17682 IUPAC Name: 2-hydroxy-1,2-diphenylethanone SMILES: OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1

EDGE
PubChem CID 8400
CAS 119-53-9
Molecular Weight (g/mol) 212.25
ChEBI CHEBI:17682
MDL Number MFCD00004496
SMILES OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1
Synonym benzoin,2-hydroxy-2-phenylacetophenone,benzoylphenylcarbinol,benzoin tincture,+--benzoin,ethanone, 2-hydroxy-1,2-diphenyl,bitter almond oil camphor,phenylbenzoyl carbinol,2-hydroxy-1,2-diphenylethan-1-one,alpha-hydroxybenzyl phenyl ketone
IUPAC Name 2-hydroxy-1,2-diphenylethanone
InChI Key ISAOCJYIOMOJEB-UHFFFAOYNA-N
Molecular Formula C14H12O2
12

Dihydrocoumarin, 99%

CAS: 119-84-6 Molecular Formula: C9H8O2 Molecular Weight (g/mol): 148.161 MDL Number: MFCD00006881 InChI Key: VMUXSMXIQBNMGZ-UHFFFAOYSA-N Synonym: dihydrocoumarin,3,4-dihydrocoumarin,hydrocoumarin,chroman-2-one,benzodihydropyrone,melilotin,melilotol,2-chromanone,1,2-benzodihydropyrone,melilotic lactone PubChem CID: 660 ChEBI: CHEBI:16151 IUPAC Name: 3,4-dihydrochromen-2-one SMILES: C1CC(=O)OC2=CC=CC=C21

EDGE
PubChem CID 660
CAS 119-84-6
Molecular Weight (g/mol) 148.161
ChEBI CHEBI:16151
MDL Number MFCD00006881
SMILES C1CC(=O)OC2=CC=CC=C21
Synonym dihydrocoumarin,3,4-dihydrocoumarin,hydrocoumarin,chroman-2-one,benzodihydropyrone,melilotin,melilotol,2-chromanone,1,2-benzodihydropyrone,melilotic lactone
IUPAC Name 3,4-dihydrochromen-2-one
InChI Key VMUXSMXIQBNMGZ-UHFFFAOYSA-N
Molecular Formula C9H8O2
13

Alpha-Hexylcinnamaldehyde, TRC

CAS: 101-86-0 Molecular Formula: C15 H20 O Molecular Weight (g/mol): 216.32 Synonym: Hexylcinnamal,Octanal, 2-(phenylmethylene)- (9CI, ACI),2-(Phenylmethylene)octanal (ACI),Cinnamaldehyde, α-hexyl- (6CI, 8CI),2-Benzylideneoctanal,2-Hexyl-3-phenyl-2-propenal,2-Hexylcinnamaldehyde,Hexyl cinnamal,Hexyl cinnamic aldehyde,NSC 406799,NSC 46150,α-Hexylcinnamaldehyde,α-Hexylcinnamic aldehyde,α-Hexylcinnamyl aldehyde,α-n-Hexyl-β-phenylacrolein,α-n-Hexylcinnamaldehyde IUPAC Name: (2E)-2-benzylideneoctanal SMILES: CCCCCC\C(=C/c1ccccc1)\C=O

CAS 101-86-0
Molecular Weight (g/mol) 216.32
SMILES CCCCCC\C(=C/c1ccccc1)\C=O
Synonym Hexylcinnamal,Octanal, 2-(phenylmethylene)- (9CI, ACI),2-(Phenylmethylene)octanal (ACI),Cinnamaldehyde, α-hexyl- (6CI, 8CI),2-Benzylideneoctanal,2-Hexyl-3-phenyl-2-propenal,2-Hexylcinnamaldehyde,Hexyl cinnamal,Hexyl cinnamic aldehyde,NSC 406799,NSC 46150,α-Hexylcinnamaldehyde,α-Hexylcinnamic aldehyde,α-Hexylcinnamyl aldehyde,α-n-Hexyl-β-phenylacrolein,α-n-Hexylcinnamaldehyde
IUPAC Name (2E)-2-benzylideneoctanal
Molecular Formula C15 H20 O
14

3-(3-Hydroxyphenyl)propionic acid, 98+%

CAS: 621-54-5 Molecular Formula: C9H10O3 Molecular Weight (g/mol): 166.176 MDL Number: MFCD00016554 InChI Key: QVWAEZJXDYOKEH-UHFFFAOYSA-N Synonym: 3-3-hydroxyphenyl propanoic acid,3-3-hydroxyphenyl propionic acid,dihydro-3-coumaric acid,benzenepropanoic acid, 3-hydroxy,3-m-hydroxyphenyl propionic acid,3-hydroxybenzenepropanoic acid,3-hydroxyphenylpropionic acid,m-hydroxyphenylpropionic acid,beta-m-hydroxyphenyl propionic acid,hydrocinnamic acid, m-hydroxy PubChem CID: 91 ChEBI: CHEBI:1427 IUPAC Name: 3-(3-hydroxyphenyl)propanoic acid SMILES: C1=CC(=CC(=C1)O)CCC(=O)O

EDGE
PubChem CID 91
CAS 621-54-5
Molecular Weight (g/mol) 166.176
ChEBI CHEBI:1427
MDL Number MFCD00016554
SMILES C1=CC(=CC(=C1)O)CCC(=O)O
Synonym 3-3-hydroxyphenyl propanoic acid,3-3-hydroxyphenyl propionic acid,dihydro-3-coumaric acid,benzenepropanoic acid, 3-hydroxy,3-m-hydroxyphenyl propionic acid,3-hydroxybenzenepropanoic acid,3-hydroxyphenylpropionic acid,m-hydroxyphenylpropionic acid,beta-m-hydroxyphenyl propionic acid,hydrocinnamic acid, m-hydroxy
IUPAC Name 3-(3-hydroxyphenyl)propanoic acid
InChI Key QVWAEZJXDYOKEH-UHFFFAOYSA-N
Molecular Formula C9H10O3
15

4-Hydroxybenzylideneacetone, 97%

CAS: 3160-35-8 Molecular Formula: C10H10O2 Molecular Weight (g/mol): 162.19 MDL Number: MFCD00016490 InChI Key: OCNIKEFATSKIBE-NSCUHMNNSA-N Synonym: p-hydroxybenzalacetone,4-hydroxybenzylideneacetone,4-hydroxybenzal acetone,4-hydroxycinnamoylmethane,4-hydroxybenzalacetone,p-hydroxybenzylidene acetone,4-p-hydroxyphenyl-3-buten-2-one,4-4-hydroxyphenyl but-3-en-2-one,3-buten-2-one, 4-4-hydroxyphenyl,3-buten-2-one, 4-p-hydroxyphenyl PubChem CID: 796857 SMILES: CC(=O)\C=C\C1=CC=C(O)C=C1

EDGE
PubChem CID 796857
CAS 3160-35-8
Molecular Weight (g/mol) 162.19
MDL Number MFCD00016490
SMILES CC(=O)\C=C\C1=CC=C(O)C=C1
Synonym p-hydroxybenzalacetone,4-hydroxybenzylideneacetone,4-hydroxybenzal acetone,4-hydroxycinnamoylmethane,4-hydroxybenzalacetone,p-hydroxybenzylidene acetone,4-p-hydroxyphenyl-3-buten-2-one,4-4-hydroxyphenyl but-3-en-2-one,3-buten-2-one, 4-4-hydroxyphenyl,3-buten-2-one, 4-p-hydroxyphenyl
InChI Key OCNIKEFATSKIBE-NSCUHMNNSA-N
Molecular Formula C10H10O2