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

• ChemBase ID: 83842
• Molecular Formular: C24H22O5
• Molecular Mass: 390.42848
• Monoisotopic Mass: 390.1467238
• SMILES: O1C(C1c1cccc(c1OC)OC)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: COc1c(OC)cccc1C1OC1C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C24H22O5/c1-26-20-14-8-12-18(22(20)27-2)23-24(29-23)21(25)17-11-6-7-13-19(17)28-15-16-9-4-3-5-10-16/h3-14,23-24H,15H2,1-2H3
• InChIKey: HSKMFDCQHIEQDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180148
• PubChem SID: 162070959
• PubChem CID: 2781001

CALCULATED PROPERTIES

• Acid pKa: 14.857811
• 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: 42.599464 Å^3
• Polar Surface Area: 57.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true