3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)prop-2-en-1-one

• ChemBase ID: 84119
• Molecular Formular: C17H15ClO
• Molecular Mass: 270.7534
• Monoisotopic Mass: 270.08114278
• SMILES: O=C(c1ccc(cc1C)C)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C17H15ClO/c1-12-3-9-16(13(2)11-12)17(19)10-6-14-4-7-15(18)8-5-14/h3-11H,1-2H3
• InChIKey: TZHDAWCYHAWRAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124338
• PubChem SID: 162071235
• PubChem CID: 5372785

CALCULATED PROPERTIES

• Acid pKa: 17.100487
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5212126
• LogD (pH = 7.4): 5.5212126
• Log P: 5.5212126
• Molar Refractivity: 81.7642 cm^3
• Polarizability: 30.73306 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false