2-[2-(benzyloxy)-5-chlorobenzoyl]-3-phenyloxirane

• ChemBase ID: 83827
• Molecular Formular: C22H17ClO3
• Molecular Mass: 364.82158
• Monoisotopic Mass: 364.08662208
• SMILES: O1C(C1c1ccccc1)C(=O)c1cc(ccc1OCc1ccccc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)C1OC1c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C22H17ClO3/c23-17-11-12-19(25-14-15-7-3-1-4-8-15)18(13-17)20(24)22-21(26-22)16-9-5-2-6-10-16/h1-13,21-22H,14H2
• InChIKey: JFQNUYRZIYAXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)-5-chlorobenzoyl]-3-phenyloxirane
• IUPAC Traditional name: 2-[2-(benzyloxy)-5-chlorobenzoyl]-3-phenyloxirane
• Synonyms: [2-(benzyloxy)-5-chlorophenyl](3-phenyloxiran-2-yl)methanone

Database IDs

• MDL Number: MFCD00180132
• PubChem SID: 162070944
• PubChem CID: 561368

CALCULATED PROPERTIES

• Acid pKa: 15.188922
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3522897
• LogD (pH = 7.4): 5.3522897
• Log P: 5.3522897
• Molar Refractivity: 100.8539 cm^3
• Polarizability: 39.42159 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false