ethyl 2-[(5-chloropyridin-3-yl)oxy]-5-(2-chloropyridine-3-amido)benzoate

• ChemBase ID: 79158
• Molecular Formular: C20H15Cl2N3O4
• Molecular Mass: 432.2568
• Monoisotopic Mass: 431.04396134
• SMILES: N(c1ccc(c(c1)C(=O)OCC)Oc1cc(cnc1)Cl)C(=O)c1c(nccc1)Cl
• Canonical SMILES: CCOC(=O)c1cc(ccc1Oc1cncc(c1)Cl)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C20H15Cl2N3O4/c1-2-28-20(27)16-9-13(25-19(26)15-4-3-7-24-18(15)22)5-6-17(16)29-14-8-12(21)10-23-11-14/h3-11H,2H2,1H3,(H,25,26)
• InChIKey: SPJMKFAZUCUZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(5-chloropyridin-3-yl)oxy]-5-(2-chloropyridine-3-amido)benzoate
• IUPAC Traditional name: ethyl 2-[(5-chloropyridin-3-yl)oxy]-5-(2-chloropyridine-3-amido)benzoate
• Synonyms: ethyl 5-{[(2-chloro-3-pyridyl)carbonyl]amino}-2-[(5-chloro-3-pyridyl)oxy]benzoate

Database IDs

• MDL Number: MFCD00117765
• PubChem SID: 162043921
• PubChem CID: 2774763

CALCULATED PROPERTIES

• Acid pKa: 9.394518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9178925
• LogD (pH = 7.4): 3.914459
• Log P: 3.9186244
• Molar Refractivity: 110.9633 cm^3
• Polarizability: 41.659805 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true