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

• ChemBase ID: 83831
• Molecular Formular: C23H20O4
• Molecular Mass: 360.4025
• Monoisotopic Mass: 360.13615912
• SMILES: O1C(C1c1c(cccc1)OC)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: COc1ccccc1C1OC1C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H20O4/c1-25-19-13-7-6-12-18(19)22-23(27-22)21(24)17-11-5-8-14-20(17)26-15-16-9-3-2-4-10-16/h2-14,22-23H,15H2,1H3
• InChIKey: RFEKIDXYKPEWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180136
• PubChem SID: 162070948
• PubChem CID: 562486

CALCULATED PROPERTIES

• Acid pKa: 14.961122
• 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: 40.084618 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true