4-(4-carbamoylphenyl)benzamide

• ChemBase ID: 79310
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: O=C(c1ccc(cc1)c1ccc(cc1)C(=O)N)N
• Canonical SMILES: NC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C14H12N2O2/c15-13(17)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(16)18/h1-8H,(H2,15,17)(H2,16,18)
• InChIKey: IJUKXLYWNIOUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-carbamoylphenyl)benzamide
• IUPAC Traditional name: 4-(4-carbamoylphenyl)benzamide
• Synonyms: [1,1'-biphenyl]-4,4'-dicarboxamide

Database IDs

• CAS Number: 46902-08-3
• MDL Number: MFCD00017138
• PubChem SID: 162044073
• PubChem CID: 2774956

CALCULATED PROPERTIES

• Acid pKa: 14.139222
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3217516
• LogD (pH = 7.4): 1.3217518
• Log P: 1.3217517
• Molar Refractivity: 69.351 cm^3
• Polarizability: 26.938976 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%