2-[2-(benzyloxy)benzoyl]-3-(4-ethoxyphenyl)oxirane

• ChemBase ID: 83834
• Molecular Formular: C24H22O4
• Molecular Mass: 374.42908
• Monoisotopic Mass: 374.15180918
• SMILES: O1C(C1c1ccc(cc1)OCC)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: CCOc1ccc(cc1)C1OC1C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C24H22O4/c1-2-26-19-14-12-18(13-15-19)23-24(28-23)22(25)20-10-6-7-11-21(20)27-16-17-8-4-3-5-9-17/h3-15,23-24H,2,16H2,1H3
• InChIKey: AMWGNTNTNSORNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180140
• PubChem SID: 162070951
• PubChem CID: 2780989

CALCULATED PROPERTIES

• Acid pKa: 15.488934
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.947382
• LogD (pH = 7.4): 4.947382
• Log P: 4.947382
• Molar Refractivity: 107.2609 cm^3
• Polarizability: 41.927696 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true