2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one

• ChemBase ID: 85431
• Molecular Formular: C16H13Br3O2
• Molecular Mass: 476.98522
• Monoisotopic Mass: 473.84656566
• SMILES: O=C(c1ccccc1)C(C(c1ccc(c(c1)Br)OC)Br)Br
• Canonical SMILES: COc1ccc(cc1Br)C(C(C(=O)c1ccccc1)Br)Br
• InChI: InChI=1S/C16H13Br3O2/c1-21-13-8-7-11(9-12(13)17)14(18)15(19)16(20)10-5-3-2-4-6-10/h2-9,14-15H,1H3
• InChIKey: JPDFDFODMBDWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one
• IUPAC Traditional name: 2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one
• Synonyms: 2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one

Database IDs

• MDL Number: MFCD00174928
• PubChem SID: 162072547
• PubChem CID: 2795370

CALCULATED PROPERTIES

• Acid pKa: 15.027328
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.710995
• LogD (pH = 7.4): 5.710995
• Log P: 5.710995
• Molar Refractivity: 94.6384 cm^3
• Polarizability: 36.494843 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false