1-(4-chlorophenyl)-3-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]urea

• ChemBase ID: 82449
• Molecular Formular: C16H11Cl3N4O
• Molecular Mass: 381.64374
• Monoisotopic Mass: 379.99984403
• SMILES: n1(c2ccc(cc2)NC(=O)Nc2ccc(cc2)Cl)c(c(Cl)nc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)Nc1ccc(cc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C16H11Cl3N4O/c17-10-1-3-11(4-2-10)21-16(24)22-12-5-7-13(8-6-12)23-9-20-14(18)15(23)19/h1-9H,(H2,21,22,24)
• InChIKey: YDWBSSRUGQPSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]urea
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-[4-(4,5-dichloroimidazol-1-yl)phenyl]urea
• Synonyms: N-(4-chlorophenyl)-N'-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]urea

Database IDs

• MDL Number: MFCD00123084
• PubChem SID: 162069568
• PubChem CID: 2778576

CALCULATED PROPERTIES

• Acid pKa: 11.75114
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2586966
• LogD (pH = 7.4): 4.259471
• Log P: 4.2595
• Molar Refractivity: 109.478 cm^3
• Polarizability: 36.961327 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true