2,3,3-trichloro-N-[6-(2,3-dimethylphenoxy)pyridin-3-yl]prop-2-enamide

• ChemBase ID: 79130
• Molecular Formular: C16H13Cl3N2O2
• Molecular Mass: 371.64562
• Monoisotopic Mass: 370.00426071
• SMILES: N(c1cnc(cc1)Oc1cccc(c1C)C)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(Cl)Cl)C(=O)Nc1ccc(nc1)Oc1cccc(c1C)C
• InChI: InChI=1S/C16H13Cl3N2O2/c1-9-4-3-5-12(10(9)2)23-13-7-6-11(8-20-13)21-16(22)14(17)15(18)19/h3-8H,1-2H3,(H,21,22)
• InChIKey: LERXQNBRFYITGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-[6-(2,3-dimethylphenoxy)pyridin-3-yl]prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-[6-(2,3-dimethylphenoxy)pyridin-3-yl]prop-2-enamide
• Synonyms: N1-[6-(2,3-dimethylphenoxy)-3-pyridyl]-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00663412
• PubChem SID: 162043893
• PubChem CID: 2774728

CALCULATED PROPERTIES

• Acid pKa: 11.9254055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.01443
• LogD (pH = 7.4): 5.0144324
• Log P: 5.014445
• Molar Refractivity: 105.2394 cm^3
• Polarizability: 35.389206 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false