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

• ChemBase ID: 89282
• Molecular Formular: C15H9Cl3O
• Molecular Mass: 311.59036
• Monoisotopic Mass: 309.97189795
• SMILES: O=C(c1ccc(cc1Cl)Cl)/C=C/c1c(cccc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C15H9Cl3O/c16-11-6-7-12(14(18)9-11)15(19)8-5-10-3-1-2-4-13(10)17/h1-9H
• InChIKey: KMHFPKWODSHRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04687513
• PubChem SID: 162076163
• PubChem CID: 5388424

CALCULATED PROPERTIES

• Acid pKa: 15.818915
• 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: 30.966822 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false