methyl 5-[(2-chloroacetohydrazido)carbonyl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

• ChemBase ID: 84398
• Molecular Formular: C14H10Cl3N3O5
• Molecular Mass: 406.6053
• Monoisotopic Mass: 404.96860348
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C(=O)NNC(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)NNC(=O)c1onc(c1C(=O)OC)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H10Cl3N3O5/c1-24-14(23)10-11(9-6(16)3-2-4-7(9)17)20-25-12(10)13(22)19-18-8(21)5-15/h2-4H,5H2,1H3,(H,18,21)(H,19,22)
• InChIKey: QKFCHYYORDVTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2-chloroacetohydrazido)carbonyl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 5-[(2-chloroacetohydrazido)carbonyl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
• Synonyms: methyl 5-{[2-(2-chloroacetyl)hydrazino]carbonyl}-3-(2,6-dichlorophenyl)isoxazole-4-carboxylate

Database IDs

• MDL Number: MFCD00125151
• PubChem SID: 162071514
• PubChem CID: 2782040

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.2484474
• LogD (pH = 7.4): 1.5650344
• Log P: 2.3009691
• Molar Refractivity: 90.4741 cm^3
• Polarizability: 35.345463 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.331088
• H Acceptors: 4
• H Donor: 2