[(3-phenoxyphenyl)methylidene]amino 2-chloropyridine-3-carboxylate

• ChemBase ID: 86009
• Molecular Formular: C19H13ClN2O3
• Molecular Mass: 352.77112
• Monoisotopic Mass: 352.06146997
• SMILES: N(=C\c1cc(ccc1)Oc1ccccc1)/OC(=O)c1c(nccc1)Cl
• Canonical SMILES: O=C(c1cccnc1Cl)O/N=C/c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C19H13ClN2O3/c20-18-17(10-5-11-21-18)19(23)25-22-13-14-6-4-9-16(12-14)24-15-7-2-1-3-8-15/h1-13H
• InChIKey: QPRXAIJSFUSEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-phenoxyphenyl)methylidene]amino 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: [(3-phenoxyphenyl)methylidene]amino 2-chloropyridine-3-carboxylate
• Synonyms: 2-chloro-3-[({[(3-phenoxyphenyl)methylene]amino}oxy)carbonyl]pyridine

Database IDs

• MDL Number: MFCD00207796
• PubChem SID: 162073125
• PubChem CID: 5712422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9991193
• LogD (pH = 7.4): 4.9991317
• Log P: 4.999132
• Molar Refractivity: 96.2357 cm^3
• Polarizability: 36.44179 Å^3
• Polar Surface Area: 60.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true