2-[2-(benzyloxy)benzoyl]-3-(naphthalen-1-yl)oxirane

• ChemBase ID: 83849
• Molecular Formular: C26H20O3
• Molecular Mass: 380.4352
• Monoisotopic Mass: 380.1412445
• SMILES: O1C(C1c1cccc2c1cccc2)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: O=C(C1OC1c1cccc2c1cccc2)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C26H20O3/c27-24(22-14-6-7-16-23(22)28-17-18-9-2-1-3-10-18)26-25(29-26)21-15-8-12-19-11-4-5-13-20(19)21/h1-16,25-26H,17H2
• InChIKey: MFETYDLIPXPSGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)benzoyl]-3-(naphthalen-1-yl)oxirane
• IUPAC Traditional name: 2-[2-(benzyloxy)benzoyl]-3-(naphthalen-1-yl)oxirane
• Synonyms: [2-(benzyloxy)phenyl][3-(1-naphthyl)oxiran-2-yl]methanone

Database IDs

• MDL Number: MFCD00180159
• PubChem SID: 162070966
• PubChem CID: 2781013

CALCULATED PROPERTIES

• Acid pKa: 15.171698
• 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: 45.147015 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false