2-[2-(benzyloxy)benzoyl]-3-(4-chlorophenyl)oxirane

• ChemBase ID: 83583
• Molecular Formular: C22H17ClO3
• Molecular Mass: 364.82158
• Monoisotopic Mass: 364.08662208
• SMILES: O1C(C1c1ccc(cc1)Cl)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C1OC1C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H17ClO3/c23-17-12-10-16(11-13-17)21-22(26-21)20(24)18-8-4-5-9-19(18)25-14-15-6-2-1-3-7-15/h1-13,21-22H,14H2
• InChIKey: JUWMWHGJHDNAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)benzoyl]-3-(4-chlorophenyl)oxirane
• IUPAC Traditional name: 2-[2-(benzyloxy)benzoyl]-3-(4-chlorophenyl)oxirane
• Synonyms: [2-(benzyloxy)phenyl][3-(4-chlorophenyl)oxiran-2-yl]methanone

Database IDs

• MDL Number: MFCD00102513
• PubChem SID: 162070700
• PubChem CID: 2780554

CALCULATED PROPERTIES

• Acid pKa: 15.300888
• 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: 39.42364 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false