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

• ChemBase ID: 83844
• Molecular Formular: C24H22O5
• Molecular Mass: 390.42848
• Monoisotopic Mass: 390.1467238
• SMILES: O1C(C1c1cc(c(cc1)OC)OC)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C1OC1C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C24H22O5/c1-26-20-13-12-17(14-21(20)27-2)23-24(29-23)22(25)18-10-6-7-11-19(18)28-15-16-8-4-3-5-9-16/h3-14,23-24H,15H2,1-2H3
• InChIKey: KBIQDQBZGQWGFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180151
• PubChem SID: 162070961
• PubChem CID: 563894

CALCULATED PROPERTIES

• Acid pKa: 15.38179
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.432903
• LogD (pH = 7.4): 4.432903
• Log P: 4.432903
• Molar Refractivity: 108.9755 cm^3
• Polarizability: 42.59912 Å^3
• Polar Surface Area: 57.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true