4-acetyl-2,6-dimethylphenyl 2-chloropyridine-3-carboxylate

• ChemBase ID: 79339
• Molecular Formular: C16H14ClNO3
• Molecular Mass: 303.74026
• Monoisotopic Mass: 303.06622099
• SMILES: O(c1c(cc(cc1C)C(=O)C)C)C(=O)c1cccnc1Cl
• Canonical SMILES: Cc1cc(cc(c1OC(=O)c1cccnc1Cl)C)C(=O)C
• InChI: InChI=1S/C16H14ClNO3/c1-9-7-12(11(3)19)8-10(2)14(9)21-16(20)13-5-4-6-18-15(13)17/h4-8H,1-3H3
• InChIKey: AVPONCKXUSKBBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-2,6-dimethylphenyl 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: 4-acetyl-2,6-dimethylphenyl 2-chloropyridine-3-carboxylate
• Synonyms: 4-acetyl-2,6-dimethylphenyl 2-chloronicotinate

Database IDs

• MDL Number: MFCD00112539
• PubChem SID: 162044102
• PubChem CID: 2774984

CALCULATED PROPERTIES

• Acid pKa: 16.198944
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8257203
• LogD (pH = 7.4): 3.825721
• Log P: 3.825721
• Molar Refractivity: 82.0553 cm^3
• Polarizability: 30.819948 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true