ethyl 2-(3-benzoylphenyl)propanoate

• ChemBase ID: 172107
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c1(cccc(c1)C(C(=O)OCC)C)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C18H18O3/c1-3-21-18(20)13(2)15-10-7-11-16(12-15)17(19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3
• InChIKey: CQSMNXCTDMLMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-benzoylphenyl)propanoate
• IUPAC Traditional name: ethyl 2-(3-benzoylphenyl)propanoate
• Synonyms: 3-Benzoyl-α-methylbenzeneacetic Acid Ethyl Ester; Ethyl 2-(3-Benzoylphenyl)propionate; Ketoprofen Ethyl Ester

Database IDs

• CAS Number: 60658-04-0
• PubChem SID: 164228017
• PubChem CID: 9878873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1160355
• LogD (pH = 7.4): 4.1160355
• Log P: 4.1160355
• Molar Refractivity: 82.0333 cm^3
• Polarizability: 31.949842 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - K200845

Ketoprofen ethyl ester is an impurity of Ketoprofen (K200800).

REFERENCES

• Borodkin, S., et al.: J. Pharm. Sci., 59, 481 (1970)
• Shanbag, V., et al.: J. Pharm. Sci., 81, 149 (1970)
• Khan, M., et al.: Eur. J. Med. Chem., 40, 371 (1970)