2-[2-(benzyloxy)benzoyl]-3-(4-methylphenyl)oxirane

• ChemBase ID: 83833
• Molecular Formular: C23H20O3
• Molecular Mass: 344.4031
• Monoisotopic Mass: 344.1412445
• SMILES: O1C(C1c1ccc(cc1)C)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C1OC1C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H20O3/c1-16-11-13-18(14-12-16)22-23(26-22)21(24)19-9-5-6-10-20(19)25-15-17-7-3-2-4-8-17/h2-14,22-23H,15H2,1H3
• InChIKey: KAFWCLJYZXXPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)benzoyl]-3-(4-methylphenyl)oxirane
• IUPAC Traditional name: 2-[2-(benzyloxy)benzoyl]-3-(4-methylphenyl)oxirane
• Synonyms: [2-(benzyloxy)phenyl][3-(4-methylphenyl)oxiran-2-yl]methanone

Database IDs

• MDL Number: MFCD00180139
• PubChem SID: 162070950
• PubChem CID: 562083

CALCULATED PROPERTIES

• Acid pKa: 15.459431
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.261667
• LogD (pH = 7.4): 5.261667
• Log P: 5.261667
• Molar Refractivity: 101.0903 cm^3
• Polarizability: 39.34675 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false