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

• ChemBase ID: 79126
• Molecular Formular: C16H12Cl2N2O4
• Molecular Mass: 367.18348
• Monoisotopic Mass: 366.01741223
• SMILES: n1c(ccc(c1)/N=C/C(=C(/C(=O)O)\Cl)/Cl)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cn1)/N=C/C(=C(/C(=O)O)\Cl)/Cl
• InChI: InChI=1S/C16H12Cl2N2O4/c1-23-11-3-5-12(6-4-11)24-14-7-2-10(8-20-14)19-9-13(17)15(18)16(21)22/h2-9H,1H3,(H,21,22)
• InChIKey: WXNQMVWOXVTWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00177820
• PubChem SID: 162043889
• PubChem CID: 2774721

CALCULATED PROPERTIES

• Acid pKa: 2.7526896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7730271
• LogD (pH = 7.4): -0.03843032
• Log P: 3.4595337
• Molar Refractivity: 92.8704 cm^3
• Polarizability: 34.428055 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true