2-(4,5-dichloro-1H-imidazol-1-yl)acetamido 2-chlorobenzoate

• ChemBase ID: 82441
• Molecular Formular: C12H8Cl3N3O3
• Molecular Mass: 348.56922
• Monoisotopic Mass: 346.96312417
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=O)NOC(=O)c1ccccc1Cl
• Canonical SMILES: O=C(Cn1cnc(c1Cl)Cl)NOC(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H8Cl3N3O3/c13-8-4-2-1-3-7(8)12(20)21-17-9(19)5-18-6-16-10(14)11(18)15/h1-4,6H,5H2,(H,17,19)
• InChIKey: FRVUUYAFMOMPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)acetamido 2-chlorobenzoate
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)acetamido 2-chlorobenzoate
• Synonyms: N-[(2-chlorobenzoyl)oxy]-2-(4,5-dichloro-1H-imidazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD00123075
• PubChem SID: 162069560
• PubChem CID: 2778563

CALCULATED PROPERTIES

• Acid pKa: 8.617598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6890101
• LogD (pH = 7.4): 2.6681242
• Log P: 2.6907
• Molar Refractivity: 78.8797 cm^3
• Polarizability: 30.23961 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true