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

• ChemBase ID: 82094
• Molecular Formular: C15H9Cl3O
• Molecular Mass: 311.59036
• Monoisotopic Mass: 309.97189795
• SMILES: O=C(c1ccc(cc1)Cl)/C=C/c1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H9Cl3O/c16-12-5-2-11(3-6-12)15(19)8-4-10-1-7-13(17)9-14(10)18/h1-9H
• InChIKey: GSQGUMFXFLWUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00018690
• PubChem SID: 162069213
• PubChem CID: 5708905

CALCULATED PROPERTIES

• Acid pKa: 16.267756
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7024593
• LogD (pH = 7.4): 5.7024593
• Log P: 5.7024593
• Molar Refractivity: 81.2914 cm^3
• Polarizability: 30.948788 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false