2-[2-(benzyloxy)benzoyl]-3-(3,4,5-trimethoxyphenyl)oxirane

• ChemBase ID: 83585
• Molecular Formular: C25H24O6
• Molecular Mass: 420.45446
• Monoisotopic Mass: 420.15728849
• SMILES: O1C(C1c1cc(c(c(c1)OC)OC)OC)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1OC1C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C25H24O6/c1-27-20-13-17(14-21(28-2)24(20)29-3)23-25(31-23)22(26)18-11-7-8-12-19(18)30-15-16-9-5-4-6-10-16/h4-14,23,25H,15H2,1-3H3
• InChIKey: BICFVLAOOAUYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)benzoyl]-3-(3,4,5-trimethoxyphenyl)oxirane
• IUPAC Traditional name: 2-[2-(benzyloxy)benzoyl]-3-(3,4,5-trimethoxyphenyl)oxirane
• Synonyms: [2-(benzyloxy)phenyl][3-(3,4,5-trimethoxyphenyl)oxiran-2-yl]methanone

Database IDs

• MDL Number: MFCD00102515
• PubChem SID: 162070702
• PubChem CID: 2780558

CALCULATED PROPERTIES

• Acid pKa: 15.273701
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2752314
• LogD (pH = 7.4): 4.2752314
• Log P: 4.2752314
• Molar Refractivity: 115.4387 cm^3
• Polarizability: 45.121746 Å^3
• Polar Surface Area: 66.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true