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

• ChemBase ID: 79163
• Molecular Formular: C15H10Cl4N2O2
• Molecular Mass: 392.0641
• Monoisotopic Mass: 389.94963829
• SMILES: N(c1ccc(nc1)Oc1ccc(cc1C)Cl)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)C)Oc1ccc(cn1)NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C15H10Cl4N2O2/c1-8-6-9(16)2-4-11(8)23-12-5-3-10(7-20-12)21-15(22)13(17)14(18)19/h2-7H,1H3,(H,21,22)
• InChIKey: SBIIFCNDWQWMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00107489
• PubChem SID: 162043926
• PubChem CID: 2774770

CALCULATED PROPERTIES

• Acid pKa: 11.925454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1050534
• LogD (pH = 7.4): 5.105056
• Log P: 5.105068
• Molar Refractivity: 105.003 cm^3
• Polarizability: 35.568676 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false