2-(4-methoxybenzoyl)-3-phenyloxirane

• ChemBase ID: 84926
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: O1C(C1c1ccccc1)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C1OC1c1ccccc1
• InChI: InChI=1S/C16H14O3/c1-18-13-9-7-11(8-10-13)14(17)16-15(19-16)12-5-3-2-4-6-12/h2-10,15-16H,1H3
• InChIKey: GAMOPGGZIQWBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzoyl)-3-phenyloxirane
• IUPAC Traditional name: 2-(4-methoxybenzoyl)-3-phenyloxirane
• Synonyms: (4-methoxyphenyl)(3-phenyloxiran-2-yl)methanone

Database IDs

• MDL Number: MFCD00220186
• PubChem SID: 162072042
• PubChem CID: 155606

CALCULATED PROPERTIES

• Acid pKa: 16.009783
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.023772
• LogD (pH = 7.4): 3.023772
• Log P: 3.023772
• Molar Refractivity: 71.4365 cm^3
• Polarizability: 27.970737 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true