1-[4-(4-chlorophenoxy)phenyl]-3-(2,6-dichloro-4-methylpyridine-3-carbonyl)urea

• ChemBase ID: 84268
• Molecular Formular: C20H14Cl3N3O3
• Molecular Mass: 450.70246
• Monoisotopic Mass: 449.01007436
• SMILES: N(C(=O)c1c(cc(nc1Cl)Cl)C)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)Cl
• Canonical SMILES: O=C(NC(=O)c1c(C)cc(nc1Cl)Cl)Nc1ccc(cc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C20H14Cl3N3O3/c1-11-10-16(22)25-18(23)17(11)19(27)26-20(28)24-13-4-8-15(9-5-13)29-14-6-2-12(21)3-7-14/h2-10H,1H3,(H2,24,26,27,28)
• InChIKey: OTPCDSGIUGQDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenoxy)phenyl]-3-(2,6-dichloro-4-methylpyridine-3-carbonyl)urea
• IUPAC Traditional name: 1-[4-(4-chlorophenoxy)phenyl]-3-(2,6-dichloro-4-methylpyridine-3-carbonyl)urea
• Synonyms: N-[4-(4-chlorophenoxy)phenyl]-N'-[(2,6-dichloro-4-methyl-3-pyridyl)carbonyl]urea

Database IDs

• MDL Number: MFCD00124988
• PubChem SID: 162071384
• PubChem CID: 2781777

CALCULATED PROPERTIES

• Acid pKa: 6.920892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.7525587
• LogD (pH = 7.4): 5.1796737
• Log P: 5.768718
• Molar Refractivity: 115.4962 cm^3
• Polarizability: 42.842987 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false