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

• ChemBase ID: 248129
• Molecular Formular: C15H12ClNO
• Molecular Mass: 257.71488
• Monoisotopic Mass: 257.06074169
• SMILES: N(C(=O)/C=C/c1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)/C=C/c1ccccc1
• InChI: InChI=1S/C15H12ClNO/c16-13-8-4-5-9-14(13)17-15(18)11-10-12-6-2-1-3-7-12/h1-11H,(H,17,18)
• InChIKey: FKLXMLNUDVRAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00157758
• PubChem SID: 164304039
• PubChem CID: 765318

CALCULATED PROPERTIES

• Acid pKa: 12.987818
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1744328
• LogD (pH = 7.4): 4.174432
• Log P: 4.1744328
• Molar Refractivity: 76.142 cm^3
• Polarizability: 28.351925 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.785

Product Information

• Purity: 95%