2-(ethoxycarbonyl)-4-oxo-4H-chromen-7-yl 2-chloropyridine-3-carboxylate

• ChemBase ID: 84596
• Molecular Formular: C18H12ClNO6
• Molecular Mass: 373.74398
• Monoisotopic Mass: 373.03531479
• SMILES: o1c2cc(ccc2c(=O)cc1C(=O)OCC)OC(=O)c1cccnc1Cl
• Canonical SMILES: CCOC(=O)c1cc(=O)c2c(o1)cc(cc2)OC(=O)c1cccnc1Cl
• InChI: InChI=1S/C18H12ClNO6/c1-2-24-18(23)15-9-13(21)11-6-5-10(8-14(11)26-15)25-17(22)12-4-3-7-20-16(12)19/h3-9H,2H2,1H3
• InChIKey: KMXKLKGSIAQUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxycarbonyl)-4-oxo-4H-chromen-7-yl 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: 2-(ethoxycarbonyl)-4-oxochromen-7-yl 2-chloropyridine-3-carboxylate
• Synonyms: 2-(ethoxycarbonyl)-4-oxo-4H-chromen-7-yl 2-chloronicotinate

Database IDs

• MDL Number: MFCD01565839
• PubChem SID: 162071712
• PubChem CID: 2782265

CALCULATED PROPERTIES

• Acid pKa: 12.053267
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3011267
• LogD (pH = 7.4): 3.3011324
• Log P: 3.3011272
• Molar Refractivity: 93.6232 cm^3
• Polarizability: 35.230083 Å^3
• Polar Surface Area: 91.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true