{amino[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}amino 2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 84308
• Molecular Formular: C17H10Cl4N4O3
• Molecular Mass: 460.0983
• Monoisotopic Mass: 457.95070092
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C(=N/OC(=O)c1cc(nc(c1)Cl)Cl)/N
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)O/N=C(/c1c(C)onc1c1c(Cl)cccc1Cl)\N
• InChI: InChI=1S/C17H10Cl4N4O3/c1-7-13(15(24-27-7)14-9(18)3-2-4-10(14)19)16(22)25-28-17(26)8-5-11(20)23-12(21)6-8/h2-6H,1H3,(H2,22,25)
• InChIKey: YFVZLMWELSHTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {amino[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}amino 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: {amino[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}amino 2,6-dichloropyridine-4-carboxylate
• Synonyms: O4-[(2,6-dichloro-4-pyridyl)carbonyl]-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carbohydroximamide

Database IDs

• MDL Number: MFCD00125072
• PubChem SID: 162071424
• PubChem CID: 9582354

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.3236403
• LogD (pH = 7.4): 5.323643
• Log P: 5.323643
• Molar Refractivity: 109.443 cm^3
• Polarizability: 41.831646 Å^3
• Polar Surface Area: 103.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false