methyl 2-(3-benzoylphenyl)propanoate

• ChemBase ID: 172099
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: c1cccc(c1)C(=O)c1cccc(c1)C(C)C(=O)OC
• Canonical SMILES: COC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C17H16O3/c1-12(17(19)20-2)14-9-6-10-15(11-14)16(18)13-7-4-3-5-8-13/h3-12H,1-2H3
• InChIKey: BIOCOYIPJQMGTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-benzoylphenyl)propanoate
• IUPAC Traditional name: methyl 2-(3-benzoylphenyl)propanoate
• Synonyms: 3-Benzoyl-α-methyl-benzeneacetic Acid Methyl Ester; Ketoprofen Methyl Ester

Database IDs

• CAS Number: 47087-07-0
• PubChem SID: 164228009
• PubChem CID: 529083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7592275
• LogD (pH = 7.4): 3.7592275
• Log P: 3.7592275
• Molar Refractivity: 77.2847 cm^3
• Polarizability: 30.105844 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Transparent Oil

DETAILS

Toronto Research Chemicals - K200820

Ketoprofen intermediate.

REFERENCES

• Derewenda, Z., et al.: J. Mol. Biol., 227, 818 (1992)
• Grochulski, P., et al.: J. Biol. Chem., 268, 12843 (1993).