3-(3-phenylprop-2-enamido)benzamide

• ChemBase ID: 74602
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: N(c1cccc(c1)C(=O)N)C(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N)/C=C/c1ccccc1
• InChI: InChI=1S/C16H14N2O2/c17-16(20)13-7-4-8-14(11-13)18-15(19)10-9-12-5-2-1-3-6-12/h1-11H,(H2,17,20)(H,18,19)
• InChIKey: JTMVGNNMLIDRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenylprop-2-enamido)benzamide
• IUPAC Traditional name: 3-(3-phenylprop-2-enamido)benzamide
• Synonyms: 3-(3-Phenylprop-2-enoylamino)benzamide

Database IDs

• MDL Number: MFCD00245868
• PubChem SID: 162039521
• PubChem CID: 913421

CALCULATED PROPERTIES

• Acid pKa: 13.894644
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4210284
• LogD (pH = 7.4): 2.4210284
• Log P: 2.4210284
• Molar Refractivity: 80.4156 cm^3
• Polarizability: 29.304432 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true