2,3,3-trichloro-N-[6-(4-chlorophenoxy)pyridin-3-yl]prop-2-enamide

• ChemBase ID: 79162
• Molecular Formular: C14H8Cl4N2O2
• Molecular Mass: 378.03752
• Monoisotopic Mass: 375.93398823
• SMILES: N(c1ccc(nc1)Oc1ccc(cc1)Cl)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cn1)NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C14H8Cl4N2O2/c15-8-1-4-10(5-2-8)22-11-6-3-9(7-19-11)20-14(21)12(16)13(17)18/h1-7H,(H,20,21)
• InChIKey: CYDUVRGLSQBYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-[6-(4-chlorophenoxy)pyridin-3-yl]prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-[6-(4-chlorophenoxy)pyridin-3-yl]prop-2-enamide
• Synonyms: N1-[6-(4-chlorophenoxy)-3-pyridyl]-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00107487
• PubChem SID: 162043925
• PubChem CID: 2774769

CALCULATED PROPERTIES

• Acid pKa: 11.926044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.591632
• LogD (pH = 7.4): 4.5916343
• Log P: 4.5916467
• Molar Refractivity: 99.9618 cm^3
• Polarizability: 33.818947 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true