chempirical

Fenbufen

C16H14O3CAS 36330-85-5254.29 g/mol

Open in Covalent MOL file
OHOO
Carboxylic acidKetone

Properties

Molecular formula
C16H14O3
Molar mass
254.29 g/mol
Exact mass
254.0943 Da
Melting point
186 °C
logP
3.40Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
5

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
36330-85-5
SMILES
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey
ZPAKPRAICRBAOD-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)

Weigh it out

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

Names and synonyms

15 names · show all
  • [1,1′-Biphenyl]-4-butanoic acid, γ-oxo-
  • Propionic acid, 3-(4-biphenylylcarbonyl)-
  • γ-Oxo[1,1′-biphenyl]-4-butanoic acid
  • 3-(4-Biphenylcarbonyl)propionic acid
  • CL 82204
  • Cinopal
  • Bufemid
  • Napanol
  • 3-(4-Phenylbenzoyl)propionic acid
  • 4-(4-Phenylphenyl)-4-oxobutyric acid
  • Lederfen
  • Cinopol
  • 4-(Biphenyl-4-yl)-4-oxobutanoic acid
  • 3-[(Biphenyl-4-yl)carbonyl]propionic acid
  • 4-(1,1′-Biphenyl-4-yl)-4-oxobutanoic acid

Work with Fenbufen

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-Benzoylpropionic acid2051-95-880 % similar δ-Oxobenzenepentanoic acid1501-05-965 % similar 5-Benzoylvaleric acid4144-62-165 % similar 3-(4-Fluorobenzoyl)propionic acid366-77-863 % similar 3-(4-Chlorobenzoyl)propionic acid3984-34-763 % similar 4-(4-Methylphenyl)-4-oxobutanoic acid4619-20-963 % similar 4-Bromo-γ-oxobenzenebutanoic acid6340-79-063 % similar ζ-Oxobenzeneheptanoic acid7472-43-763 % similar

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

Same formula

Ketoprofen22071-15-4 (+)-Ketoprofen22161-81-5 4-Allyloxy-2-hydroxybenzophenone2549-87-3 4-Acetylphenyl ether2615-11-4 6-Methoxyflavanone3034-04-6 Benzoin acetate574-06-1

Elsewhere

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