chempirical

4-Methoxy-γ-oxobenzenebutanoic acid

C11H12O4CAS 3153-44-4208.21 g/mol

Open in Covalent MOL file
OOOOH
Carboxylic acidEtherKetone

Properties

Molecular formula
C11H12O4
Molar mass
208.21 g/mol
Exact mass
208.0736 Da
Melting point
148–150 °C
logP
1.74Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5

Identifiers

CAS number
3153-44-4
SMILES
COc1ccc(C(=O)CCC(=O)O)cc1
InChIKey
OMTDIBZSUZNVJK-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O4/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)

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Names and synonyms

13 names · show all
  • 3-(p-Methoxybenzoyl)propanoic acid
  • Benzenebutanoic acid, 4-methoxy-γ-oxo-
  • Propionic acid, 3-p-anisoyl-
  • 3-p-Anisoylpropionic acid
  • 3-(4-Methoxybenzoyl)propionic acid
  • 3-(p-Methoxybenzoyl)propionic acid
  • 3-(4-Methoxybenzoyl)propanoic acid
  • 4-Oxo-4-(4-methoxyphenyl)butanoic acid
  • β-(4-Methoxybenzoyl)propionic acid
  • 4-(4-Methoxyphenyl)-4-oxobutyric acid
  • 4-(4-Methoxyphenyl)-4-oxobutanoic acid
  • NSC 12472
  • 4-(4-Methoxybenzoyl)propionic acid

Work with 4-Methoxy-γ-oxobenzenebutanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(4-Methoxyphenyl)-1-butanone4160-51-464 % similar 4-(4-Methylphenyl)-4-oxobutanoic acid4619-20-964 % similar 2-Hydroxy-1-(4-methoxyphenyl)ethanone4136-21-461 % similar Butyl 4-methoxyphenyl ketone1671-76-761 % similar 4-Methoxybenzenebutanoic acid4521-28-261 % similar 3-Fluoro-4-methoxy-γ-oxobenzenebutanoic acid347-63-760 % similar 3-(4-Fluorobenzoyl)propionic acid366-77-859 % similar 3-(4-Chlorobenzoyl)propionic acid3984-34-759 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl caffeate102-37-4 3-(2,5-Dimethoxyphenyl)-2-propenoic acid10538-51-9 Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate105560-93-8 3,4-Dimethoxycinnamic acid14737-89-4 2',5'-Dimethoxycinnamic acid161282-95-7 6,7-Dimethoxy-1,4-dihydro-3H-isochromen-3-one16135-41-4 (2E)-3-(2,4-Dimethoxyphenyl)-2-propenoic acid16909-09-4 3-(3,5-Dimethoxyphenyl)-2-propenoic acid16909-11-8

Elsewhere

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