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

• ChemBase ID: 84302
• Molecular Formular: C17H10Cl4N2O3
• Molecular Mass: 432.0849
• Monoisotopic Mass: 429.94455291
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)COC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)OCc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H10Cl4N2O3/c1-8-10(7-25-17(24)9-5-13(20)22-14(21)6-9)16(23-26-8)15-11(18)3-2-4-12(15)19/h2-6H,7H2,1H3
• InChIKey: AAYJWMGLGQDAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 2,6-dichloropyridine-4-carboxylate
• Synonyms: [3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methyl 2,6-dichloroisonicotinate

Database IDs

• MDL Number: MFCD00125035
• PubChem SID: 162071418
• PubChem CID: 2781855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.937238
• LogD (pH = 7.4): 5.9372387
• Log P: 5.937239
• Molar Refractivity: 103.2367 cm^3
• Polarizability: 39.919758 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false