2-[2-(benzyloxy)benzoyl]-3-phenyloxirane

• ChemBase ID: 83579
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: O1C(C1c1ccccc1)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)C1OC1c1ccccc1
• InChI: InChI=1S/C22H18O3/c23-20(22-21(25-22)17-11-5-2-6-12-17)18-13-7-8-14-19(18)24-15-16-9-3-1-4-10-16/h1-14,21-22H,15H2
• InChIKey: ZZINOVZILZHGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)benzoyl]-3-phenyloxirane
• IUPAC Traditional name: 2-[2-(benzyloxy)benzoyl]-3-phenyloxirane
• Synonyms: [2-(benzyloxy)phenyl](3-phenyloxiran-2-yl)methanone

Database IDs

• MDL Number: MFCD00101651
• PubChem SID: 162070696
• PubChem CID: 2780546

CALCULATED PROPERTIES

• Acid pKa: 15.351141
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7482452
• LogD (pH = 7.4): 4.7482452
• Log P: 4.7482452
• Molar Refractivity: 96.0491 cm^3
• Polarizability: 37.58084 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true