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

• ChemBase ID: 84939
• Molecular Formular: C16H12Cl2O
• Molecular Mass: 291.17188
• Monoisotopic Mass: 290.02652036
• SMILES: O=C(c1ccc(cc1)C)/C=C/c1ccc(cc1Cl)Cl
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H12Cl2O/c1-11-2-4-13(5-3-11)16(19)9-7-12-6-8-14(17)10-15(12)18/h2-10H,1H3
• InChIKey: NWGJYNXIZXDHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
• Synonyms: 3-(2,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00018380
• PubChem SID: 162072055
• PubChem CID: 5377398

CALCULATED PROPERTIES

• Acid pKa: 16.452875
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.611836
• LogD (pH = 7.4): 5.611836
• Log P: 5.611836
• Molar Refractivity: 81.5278 cm^3
• Polarizability: 30.824766 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false