(2E)-3-(3-chlorophenyl)-N-phenylprop-2-enamide

• ChemBase ID: 813329
• Molecular Formular: C15H12ClNO
• Molecular Mass: 257.71488
• Monoisotopic Mass: 257.06074169
• SMILES: C(=C\C(=O)Nc1ccccc1)/c1cc(ccc1)Cl
• Canonical SMILES: O=C(Nc1ccccc1)/C=C/c1cccc(c1)Cl
• InChI: InChI=1S/C15H12ClNO/c16-13-6-4-5-12(11-13)9-10-15(18)17-14-7-2-1-3-8-14/h1-11H,(H,17,18)/b10-9+
• InChIKey: FCWLPQWRAKGOGU-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-chlorophenyl)-N-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-3-(3-chlorophenyl)-N-phenylprop-2-enamide
• Synonyms: (E)-3-(3-CHLOROPHENYL)-N-PHENYLACRYLAMIDE

Database IDs

• CAS Number: 14621-01-3

CALCULATED PROPERTIES

• Acid pKa: 14.5812645
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1744328
• LogD (pH = 7.4): 4.1744328
• Log P: 4.1744328
• Molar Refractivity: 76.142 cm^3
• Polarizability: 28.33777 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%