2-[2-(benzyloxy)benzoyl]-3-(3-methoxyphenyl)oxirane

• ChemBase ID: 83832
• Molecular Formular: C23H20O4
• Molecular Mass: 360.4025
• Monoisotopic Mass: 360.13615912
• SMILES: O1C(C1c1cccc(c1)OC)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: COc1cccc(c1)C1OC1C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H20O4/c1-25-18-11-7-10-17(14-18)22-23(27-22)21(24)19-12-5-6-13-20(19)26-15-16-8-3-2-4-9-16/h2-14,22-23H,15H2,1H3
• InChIKey: HLCPGZMKNKNRNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180137
• PubChem SID: 162070949
• PubChem CID: 2780986

CALCULATED PROPERTIES

• Acid pKa: 15.23201
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.590574
• LogD (pH = 7.4): 4.590574
• Log P: 4.590574
• Molar Refractivity: 102.5123 cm^3
• Polarizability: 40.08431 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true