3-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)prop-2-enamide

• ChemBase ID: 79368
• Molecular Formular: C15H10Cl2N2O3
• Molecular Mass: 337.1575
• Monoisotopic Mass: 336.00684755
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)/C=C/C(=O)Nc1ccc(cc1)Cl)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)/C=C/c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H10Cl2N2O3/c16-11-2-4-12(5-3-11)18-15(20)8-1-10-9-13(19(21)22)6-7-14(10)17/h1-9H,(H,18,20)
• InChIKey: ZGKOIRHTUAXYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)prop-2-enamide
• IUPAC Traditional name: 3-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)prop-2-enamide
• Synonyms: N1-(4-chlorophenyl)-3-(2-chloro-5-nitrophenyl)acrylamide

Database IDs

• MDL Number: MFCD00112543
• PubChem SID: 162044131
• PubChem CID: 5708532

CALCULATED PROPERTIES

• Acid pKa: 14.514871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7184615
• LogD (pH = 7.4): 4.7184615
• Log P: 4.7184615
• Molar Refractivity: 88.2715 cm^3
• Polarizability: 32.146965 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true