2-benzoyl-3-(3,4-dimethoxyphenyl)oxirane

• ChemBase ID: 78669
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: O1C(C1c1ccc(c(c1)OC)OC)C(=O)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C1OC1C(=O)c1ccccc1
• InChI: InChI=1S/C17H16O4/c1-19-13-9-8-12(10-14(13)20-2)16-17(21-16)15(18)11-6-4-3-5-7-11/h3-10,16-17H,1-2H3
• InChIKey: JSPRPOJTEAHBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00115230
• PubChem SID: 162043432
• PubChem CID: 2774119

CALCULATED PROPERTIES

• Acid pKa: 15.860082
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8661008
• LogD (pH = 7.4): 2.8661008
• Log P: 2.8661008
• Molar Refractivity: 77.8997 cm^3
• Polarizability: 30.491316 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true