[(3-chloro-4-fluorophenyl)methylidene]amino 2-chloro-6-methoxypyridine-4-carboxylate

• ChemBase ID: 96379
• Molecular Formular: C14H9Cl2FN2O3
• Molecular Mass: 343.1372632
• Monoisotopic Mass: 341.99742574
• SMILES: n1c(cc(cc1Cl)C(=O)O/N=C/c1ccc(c(c1)Cl)F)OC
• Canonical SMILES: COc1nc(Cl)cc(c1)C(=O)O/N=C/c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H9Cl2FN2O3/c1-21-13-6-9(5-12(16)19-13)14(20)22-18-7-8-2-3-11(17)10(15)4-8/h2-7H,1H3
• InChIKey: KONXPYRYPCAZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloro-4-fluorophenyl)methylidene]amino 2-chloro-6-methoxypyridine-4-carboxylate
• IUPAC Traditional name: [(3-chloro-4-fluorophenyl)methylidene]amino 2-chloro-6-methoxypyridine-4-carboxylate
• Synonyms: 2-chloro-4-[({[(3-chloro-4-fluorophenyl)methylene]amino}oxy)carbonyl]-6-methoxypyridine

Database IDs

• MDL Number: MFCD02090153
• PubChem SID: 162083028
• PubChem CID: 9582327

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6823754
• LogD (pH = 7.4): 4.682378
• Log P: 4.682378
• Molar Refractivity: 81.7928 cm^3
• Polarizability: 30.387203 Å^3
• Polar Surface Area: 60.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true