2-[2-(benzyloxy)benzoyl]-3-(naphthalen-2-yl)oxirane

• ChemBase ID: 83850
• Molecular Formular: C26H20O3
• Molecular Mass: 380.4352
• Monoisotopic Mass: 380.1412445
• SMILES: O1C(C1c1ccc2ccccc2c1)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)C1OC1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H20O3/c27-24(22-12-6-7-13-23(22)28-17-18-8-2-1-3-9-18)26-25(29-26)21-15-14-19-10-4-5-11-20(19)16-21/h1-16,25-26H,17H2
• InChIKey: RWJSAQOHDPXIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180160
• PubChem SID: 162070967
• PubChem CID: 2781015

CALCULATED PROPERTIES

• Acid pKa: 15.286558
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.737722
• LogD (pH = 7.4): 5.737722
• Log P: 5.737722
• Molar Refractivity: 112.4993 cm^3
• Polarizability: 45.145763 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false