2,3,3-trichloro-N-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enamide

• ChemBase ID: 78905
• Molecular Formular: C15H8Cl5NO2
• Molecular Mass: 411.49452
• Monoisotopic Mass: 408.8997669
• SMILES: N(c1ccccc1Oc1ccc(cc1Cl)Cl)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccccc1NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C15H8Cl5NO2/c16-8-5-6-11(9(17)7-8)23-12-4-2-1-3-10(12)21-15(22)13(18)14(19)20/h1-7H,(H,21,22)
• InChIKey: WGGGGGYWDXCQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enamide
• Synonyms: N1-[2-(2,4-dichlorophenoxy)phenyl]-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00116780
• PubChem SID: 162043668
• PubChem CID: 2774419

CALCULATED PROPERTIES

• Acid pKa: 11.416892
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.818906
• LogD (pH = 7.4): 5.8188667
• Log P: 5.8189063
• Molar Refractivity: 106.61 cm^3
• Polarizability: 36.62398 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false