[3-(2,6-dichlorophenyl)-4-(methoxycarbonyl)-1,2-oxazol-5-yl]formamido 2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 84395
• Molecular Formular: C18H9Cl4N3O6
• Molecular Mass: 505.09256
• Monoisotopic Mass: 502.92454574
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C(=O)NOC(=O)c1cc(nc(c1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(onc1c1c(Cl)cccc1Cl)C(=O)NOC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C18H9Cl4N3O6/c1-29-18(28)13-14(12-8(19)3-2-4-9(12)20)24-30-15(13)16(26)25-31-17(27)7-5-10(21)23-11(22)6-7/h2-6H,1H3,(H,25,26)
• InChIKey: QWIZQQFOLORXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,6-dichlorophenyl)-4-(methoxycarbonyl)-1,2-oxazol-5-yl]formamido 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: [3-(2,6-dichlorophenyl)-4-(methoxycarbonyl)-1,2-oxazol-5-yl]formamido 2,6-dichloropyridine-4-carboxylate
• Synonyms: methyl 3-(2,6-dichlorophenyl)-5-[({[(2,6-dichloro-4-pyridyl)carbonyl]oxy}amino)carbonyl]isoxazole-4-carboxylate

Database IDs

• MDL Number: MFCD00125145
• PubChem SID: 162071511
• PubChem CID: 2782035

CALCULATED PROPERTIES

• Acid pKa: 10.506906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.977728
• LogD (pH = 7.4): 4.977431
• Log P: 4.9777317
• Molar Refractivity: 114.0169 cm^3
• Polarizability: 43.831528 Å^3
• Polar Surface Area: 120.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false