2,3-dichloro-4-{[6-(2,4-dichlorophenoxy)pyridin-3-yl]imino}but-2-enoic acid

• ChemBase ID: 79127
• Molecular Formular: C15H8Cl4N2O3
• Molecular Mass: 406.04762
• Monoisotopic Mass: 403.92890285
• SMILES: n1cc(ccc1Oc1ccc(cc1Cl)Cl)/N=C/C(=C(/C(=O)O)\Cl)/Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccc(cn1)/N=C/C(=C(/C(=O)O)\Cl)/Cl
• InChI: InChI=1S/C15H8Cl4N2O3/c16-8-1-3-12(10(17)5-8)24-13-4-2-9(6-21-13)20-7-11(18)14(19)15(22)23/h1-7H,(H,22,23)
• InChIKey: NYIQQSLPBHLHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-{[6-(2,4-dichlorophenoxy)pyridin-3-yl]imino}but-2-enoic acid
• IUPAC Traditional name: 2,3-dichloro-4-{[6-(2,4-dichlorophenoxy)pyridin-3-yl]imino}but-2-enoic acid
• Synonyms: 2,3-dichloro-4-{[6-(2,4-dichlorophenoxy)-3-pyridyl]imino}but-2-enoic acid

Database IDs

• MDL Number: MFCD00113181
• PubChem SID: 162043890
• PubChem CID: 2774723

CALCULATED PROPERTIES

• Acid pKa: 2.7509968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1378083
• LogD (pH = 7.4): 1.3272501
• Log P: 4.8252945
• Molar Refractivity: 96.0168 cm^3
• Polarizability: 35.786163 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true