3-(4-bromophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one

• ChemBase ID: 89284
• Molecular Formular: C15H9BrCl2O
• Molecular Mass: 356.04136
• Monoisotopic Mass: 353.92138227
• SMILES: O=C(c1ccc(cc1Cl)Cl)/C=C/c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)/C=C/C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H9BrCl2O/c16-11-4-1-10(2-5-11)3-8-15(19)13-7-6-12(17)9-14(13)18/h1-9H
• InChIKey: MXALKBADWPNLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-bromophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
• Synonyms: 4-Bromo-2',4'-dichlorochalcone

Database IDs

• MDL Number: MFCD04687515
• PubChem SID: 162076165
• PubChem CID: 26966851

CALCULATED PROPERTIES

• Acid pKa: 16.334902
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8671675
• LogD (pH = 7.4): 5.8671675
• Log P: 5.8671675
• Molar Refractivity: 84.1094 cm^3
• Polarizability: 31.87097 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false