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

• ChemBase ID: 84944
• Molecular Formular: C22H16Br2Cl2O2
• Molecular Mass: 543.07524
• Monoisotopic Mass: 539.88940911
• SMILES: O=C(c1ccccc1OCc1ccccc1)C(C(c1ccc(c(c1)Cl)Cl)Br)Br
• Canonical SMILES: BrC(C(=O)c1ccccc1OCc1ccccc1)C(c1ccc(c(c1)Cl)Cl)Br
• InChI: InChI=1S/C22H16Br2Cl2O2/c23-20(15-10-11-17(25)18(26)12-15)21(24)22(27)16-8-4-5-9-19(16)28-13-14-6-2-1-3-7-14/h1-12,20-21H,13H2
• InChIKey: LSRGURPJYDJEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220204
• PubChem SID: 162072060
• PubChem CID: 2795006

CALCULATED PROPERTIES

• Acid pKa: 14.360901
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.874805
• LogD (pH = 7.4): 7.874805
• Log P: 7.874805
• Molar Refractivity: 121.2378 cm^3
• Polarizability: 46.822334 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false