3-methoxyphenyl 2,6-dichloro-5-fluoropyridine-3-carboxylate

• ChemBase ID: 96756
• Molecular Formular: C13H8Cl2FNO3
• Molecular Mass: 316.1119232
• Monoisotopic Mass: 314.9865267
• SMILES: n1c(c(cc(c1Cl)F)C(=O)Oc1cccc(c1)OC)Cl
• Canonical SMILES: COc1cccc(c1)OC(=O)c1cc(F)c(nc1Cl)Cl
• InChI: InChI=1S/C13H8Cl2FNO3/c1-19-7-3-2-4-8(5-7)20-13(18)9-6-10(16)12(15)17-11(9)14/h2-6H,1H3
• InChIKey: JOBAMSDBQDCYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxyphenyl 2,6-dichloro-5-fluoropyridine-3-carboxylate
• IUPAC Traditional name: 3-methoxyphenyl 2,6-dichloro-5-fluoropyridine-3-carboxylate
• Synonyms: 3-methoxyphenyl 2,6-dichloro-5-fluoronicotinate

Database IDs

• MDL Number: MFCD01934920
• PubChem SID: 162083405
• PubChem CID: 2782042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.050483
• LogD (pH = 7.4): 4.050483
• Log P: 4.050483
• Molar Refractivity: 74.1158 cm^3
• Polarizability: 27.880764 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true