2-acetylphenyl 2,6-dichloropyridine-4-carboxylate

• ChemBase ID: 81163
• Molecular Formular: C14H9Cl2NO3
• Molecular Mass: 310.13216
• Monoisotopic Mass: 308.99594851
• SMILES: n1c(cc(cc1Cl)C(=O)Oc1ccccc1C(=O)C)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)Oc1ccccc1C(=O)C
• InChI: InChI=1S/C14H9Cl2NO3/c1-8(18)10-4-2-3-5-11(10)20-14(19)9-6-12(15)17-13(16)7-9/h2-7H,1H3
• InChIKey: GGBDTKQGXBFJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetylphenyl 2,6-dichloropyridine-4-carboxylate
• IUPAC Traditional name: 2-acetylphenyl 2,6-dichloropyridine-4-carboxylate
• Synonyms: 2-acetylphenyl 2,6-dichloroisonicotinate

Database IDs

• MDL Number: MFCD00120689
• PubChem SID: 162068282
• PubChem CID: 2777005

CALCULATED PROPERTIES

• Acid pKa: 15.441173
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6231
• LogD (pH = 7.4): 3.6231
• Log P: 3.6231
• Molar Refractivity: 77.839 cm^3
• Polarizability: 29.274504 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true