1-(2,4-dichlorophenyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 89280
• Molecular Formular: C15H10Cl2O
• Molecular Mass: 277.1453
• Monoisotopic Mass: 276.0108703
• SMILES: O=C(c1ccc(cc1Cl)Cl)/C=C/c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H10Cl2O/c16-12-7-8-13(14(17)10-12)15(18)9-6-11-4-2-1-3-5-11/h1-10H
• InChIKey: MAHZJRXLVQTYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)-3-phenylprop-2-en-1-one
• Synonyms: 2',4'-Dichlorochalcone

Database IDs

• MDL Number: MFCD07783027
• PubChem SID: 162076161
• PubChem CID: 5388428

CALCULATED PROPERTIES

• Acid pKa: 16.372725
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.098415
• LogD (pH = 7.4): 5.098415
• Log P: 5.098415
• Molar Refractivity: 76.4866 cm^3
• Polarizability: 29.077854 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false