2-[2-(benzyloxy)benzoyl]-3-[4-(propan-2-yl)phenyl]oxirane

• ChemBase ID: 83840
• Molecular Formular: C25H24O3
• Molecular Mass: 372.45626
• Monoisotopic Mass: 372.17254463
• SMILES: O1C(C1c1ccc(cc1)C(C)C)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: O=C(C1OC1c1ccc(cc1)C(C)C)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C25H24O3/c1-17(2)19-12-14-20(15-13-19)24-25(28-24)23(26)21-10-6-7-11-22(21)27-16-18-8-4-3-5-9-18/h3-15,17,24-25H,16H2,1-2H3
• InChIKey: HBCKFPHXVUCAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180147
• PubChem SID: 162070957
• PubChem CID: 2780997

CALCULATED PROPERTIES

• Acid pKa: 15.43886
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.993254
• LogD (pH = 7.4): 5.993254
• Log P: 5.993254
• Molar Refractivity: 110.2399 cm^3
• Polarizability: 43.035564 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false