2-chloro-N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]benzamide

• ChemBase ID: 82431
• Molecular Formular: C16H10Cl3N3O
• Molecular Mass: 366.6291
• Monoisotopic Mass: 364.988945
• SMILES: n1(c2ccc(cc2)NC(=O)c2ccccc2Cl)c(c(Cl)nc1)Cl
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccc(cc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C16H10Cl3N3O/c17-13-4-2-1-3-12(13)16(23)21-10-5-7-11(8-6-10)22-9-20-14(18)15(22)19/h1-9H,(H,21,23)
• InChIKey: XSPGPQFABCFAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]benzamide
• IUPAC Traditional name: 2-chloro-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]benzamide
• Synonyms: N1-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2-chlorobenzamide

Database IDs

• MDL Number: MFCD00112952
• PubChem SID: 162069550
• PubChem CID: 2778544

CALCULATED PROPERTIES

• Acid pKa: 11.902006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8554966
• LogD (pH = 7.4): 3.8562765
• Log P: 3.8563
• Molar Refractivity: 105.0167 cm^3
• Polarizability: 35.81802 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true