2-[2-(benzyloxy)benzoyl]-3-(2,4,6-trimethoxyphenyl)oxirane

• ChemBase ID: 83586
• Molecular Formular: C25H24O6
• Molecular Mass: 420.45446
• Monoisotopic Mass: 420.15728849
• SMILES: O1C(C1c1c(cc(cc1OC)OC)OC)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: COc1cc(OC)cc(c1C1OC1C(=O)c1ccccc1OCc1ccccc1)OC
• InChI: InChI=1S/C25H24O6/c1-27-17-13-20(28-2)22(21(14-17)29-3)24-25(31-24)23(26)18-11-7-8-12-19(18)30-15-16-9-5-4-6-10-16/h4-14,24-25H,15H2,1-3H3
• InChIKey: XMQWMTWBFQYAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)benzoyl]-3-(2,4,6-trimethoxyphenyl)oxirane
• IUPAC Traditional name: 2-[2-(benzyloxy)benzoyl]-3-(2,4,6-trimethoxyphenyl)oxirane
• Synonyms: [2-(benzyloxy)phenyl][3-(2,4,6-trimethoxyphenyl)oxiran-2-yl]methanone

Database IDs

• MDL Number: MFCD00102516
• PubChem SID: 162070703
• PubChem CID: 2780559

CALCULATED PROPERTIES

• Acid pKa: 14.738696
• 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: 45.119366 Å^3
• Polar Surface Area: 66.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true