chempirical

3-Fluoro-4-methoxy-γ-oxobenzenebutanoic acid

C11H11FO4CAS 347-63-7226.20 g/mol

Open in Covalent MOL file
OOOOHF
Aryl halideCarboxylic acidEtherKetone

Properties

Molecular formula
C11H11FO4
Molar mass
226.20 g/mol
Exact mass
226.0641 Da
Melting point
168–170 °C
logP
1.88Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5

Identifiers

CAS number
347-63-7
SMILES
COc1ccc(C(=O)CCC(=O)O)cc1F
InChIKey
SNRFVYKMDZSFED-UHFFFAOYSA-N
InChI
InChI=1S/C11H11FO4/c1-16-10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6H,3,5H2,1H3,(H,14,15)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Benzenebutanoic acid, 3-fluoro-4-methoxy-γ-oxo-
  • Propionic acid, 3-(3-fluoro-p-anisoyl)-
  • 3-(3-Fluoro-4-methoxybenzoyl)propionic acid
  • NSC 87577
  • 3-(4-Methoxy-3-fluorobenzoyl)propanoic acid
  • 4-(3-Fluoro-4-methoxyphenyl)-4-oxobutanoic acid

Work with 3-Fluoro-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

(3-Fluoro-4-methoxyphenyl)acetic acid452-14-261 % similar 4-Methoxy-γ-oxobenzenebutanoic acid3153-44-460 % similar 3-Fluoro-4-methoxybenzoic acid403-20-360 % similar 1-(3-Fluoro-4-methoxyphenyl)ethanone455-91-455 % similar 3-(4-Fluorobenzoyl)propionic acid366-77-853 % similar Menbutone3562-99-053 % similar 4-(4-Methylphenyl)-4-oxobutanoic acid4619-20-950 % similar 3-(3,4-Dimethoxyphenyl)propionic acid2107-70-249 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook