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

• ChemBase ID: 36204
• Molecular Formular: C15H11Cl2NO
• Molecular Mass: 292.15994
• Monoisotopic Mass: 291.02176934
• SMILES: C(=C\c1c(cc(cc1)Cl)Cl)/C(=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)/C=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H11Cl2NO/c16-12-5-1-10(14(17)9-12)4-8-15(19)11-2-6-13(18)7-3-11/h1-9H,18H2/b8-4+
• InChIKey: KWGJIGYFRVSOSI-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00745684
• PubChem SID: 160999511
• PubChem CID: 22786806

CALCULATED PROPERTIES

• Acid pKa: 16.809114
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2684245
• LogD (pH = 7.4): 4.2694755
• Log P: 4.269489
• Molar Refractivity: 81.187 cm^3
• Polarizability: 30.20528 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false