ethyl 3-(2-oxo-2-phenylethyl)benzoate

• ChemBase ID: 176038
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: C(OC(=O)c1cccc(c1)CC(=O)c1ccccc1)C
• Canonical SMILES: CCOC(=O)c1cccc(c1)CC(=O)c1ccccc1
• InChI: InChI=1S/C17H16O3/c1-2-20-17(19)15-10-6-7-13(11-15)12-16(18)14-8-4-3-5-9-14/h3-11H,2,12H2,1H3
• InChIKey: TTYFUCMILGBCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-oxo-2-phenylethyl)benzoate
• IUPAC Traditional name: ethyl 3-(2-oxo-2-phenylethyl)benzoate
• Synonyms: Ethyl 3-(2-Oxo-2-phenylethyl)benzoate; 3-(2-Oxo-2-phenylethyl)benzoic Acid Ethyl Ester

Database IDs

• CAS Number: 898776-64-2
• PubChem SID: 164231948
• PubChem CID: 24727463

CALCULATED PROPERTIES

• Acid pKa: 13.210187
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.725518
• LogD (pH = 7.4): 3.7255175
• Log P: 3.725518
• Molar Refractivity: 77.9566 cm^3
• Polarizability: 29.915478 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O858720

A benzoic acid derivative.