2-[2-(benzyloxy)-6-methoxybenzoyl]-3-phenyloxirane

• ChemBase ID: 83830
• Molecular Formular: C23H20O4
• Molecular Mass: 360.4025
• Monoisotopic Mass: 360.13615912
• SMILES: O1C(C1c1ccccc1)C(=O)c1c(cccc1OCc1ccccc1)OC
• Canonical SMILES: COc1cccc(c1C(=O)C1OC1c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C23H20O4/c1-25-18-13-8-14-19(26-15-16-9-4-2-5-10-16)20(18)21(24)23-22(27-23)17-11-6-3-7-12-17/h2-14,22-23H,15H2,1H3
• InChIKey: LVEKADWKKOAHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)-6-methoxybenzoyl]-3-phenyloxirane
• IUPAC Traditional name: 2-[2-(benzyloxy)-6-methoxybenzoyl]-3-phenyloxirane
• Synonyms: [2-(benzyloxy)-6-methoxyphenyl](3-phenyloxiran-2-yl)methanone

Database IDs

• MDL Number: MFCD00180135
• PubChem SID: 162070947
• PubChem CID: 2780983

CALCULATED PROPERTIES

• Acid pKa: 14.9056425
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.590574
• LogD (pH = 7.4): 4.590574
• Log P: 4.590574
• Molar Refractivity: 102.5123 cm^3
• Polarizability: 40.087128 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true