1-[2-(benzyloxy)phenyl]-2,3-dibromo-3-(4-methylphenyl)propan-1-one

• ChemBase ID: 80073
• Molecular Formular: C23H20Br2O2
• Molecular Mass: 488.2117
• Monoisotopic Mass: 485.98300388
• SMILES: O=C(c1ccccc1OCc1ccccc1)C(C(c1ccc(cc1)C)Br)Br
• Canonical SMILES: Cc1ccc(cc1)C(C(C(=O)c1ccccc1OCc1ccccc1)Br)Br
• InChI: InChI=1S/C23H20Br2O2/c1-16-11-13-18(14-12-16)21(24)22(25)23(26)19-9-5-6-10-20(19)27-15-17-7-3-2-4-8-17/h2-14,21-22H,15H2,1H3
• InChIKey: NQMMFKFBNQKYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)phenyl]-2,3-dibromo-3-(4-methylphenyl)propan-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)phenyl]-2,3-dibromo-3-(4-methylphenyl)propan-1-one
• Synonyms: 1-[2-(benzyloxy)phenyl]-2,3-dibromo-3-(4-methylphenyl)propan-1-one

Database IDs

• MDL Number: MFCD00276154
• PubChem SID: 162067193
• PubChem CID: 2775773

CALCULATED PROPERTIES

• Acid pKa: 14.611196
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.180137
• LogD (pH = 7.4): 7.180137
• Log P: 7.180137
• Molar Refractivity: 116.6694 cm^3
• Polarizability: 44.646595 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false