2-[2-(benzyloxy)benzoyl]-3-(3,4-dichlorophenyl)oxirane

• ChemBase ID: 83584
• Molecular Formular: C22H16Cl2O3
• Molecular Mass: 399.26664
• Monoisotopic Mass: 398.04764973
• SMILES: O1C(C1c1ccc(c(c1)Cl)Cl)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: O=C(C1OC1c1ccc(c(c1)Cl)Cl)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H16Cl2O3/c23-17-11-10-15(12-18(17)24)21-22(27-21)20(25)16-8-4-5-9-19(16)26-13-14-6-2-1-3-7-14/h1-12,21-22H,13H2
• InChIKey: ARMDOHNIDKVTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00102514
• PubChem SID: 162070701
• PubChem CID: 2780556

CALCULATED PROPERTIES

• Acid pKa: 15.208298
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.9563346
• LogD (pH = 7.4): 5.9563346
• Log P: 5.9563346
• Molar Refractivity: 105.6587 cm^3
• Polarizability: 41.32892 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false