ethyl 2-[1-(2,6-dichlorophenyl)-N'-(2,6-dichloropyridine-4-carbonyloxy)methanimidamido]acetate

• ChemBase ID: 84400
• Molecular Formular: C17H13Cl4N3O4
• Molecular Mass: 465.11482
• Monoisotopic Mass: 462.96601663
• SMILES: n1c(cc(cc1Cl)C(=O)O/N=C(\c1c(cccc1Cl)Cl)/NCC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)CN/C(=N/OC(=O)c1cc(Cl)nc(c1)Cl)/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H13Cl4N3O4/c1-2-27-14(25)8-22-16(15-10(18)4-3-5-11(15)19)24-28-17(26)9-6-12(20)23-13(21)7-9/h3-7H,2,8H2,1H3,(H,22,24)
• InChIKey: SHZRXRCOAMWZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(2,6-dichlorophenyl)-N'-(2,6-dichloropyridine-4-carbonyloxy)methanimidamido]acetate
• IUPAC Traditional name: ethyl 2-[1-(2,6-dichlorophenyl)-N'-(2,6-dichloropyridine-4-carbonyloxy)methanimidamido]acetate
• Synonyms: ethyl 2-{[{[(2,6-dichloroisonicotinoyl)oxy]imino}(2,6-dichlorophenyl)methyl]amino}acetate

Database IDs

• MDL Number: MFCD00125166
• PubChem SID: 162071516
• PubChem CID: 3810517

CALCULATED PROPERTIES

• Acid pKa: 19.739332
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.984755
• LogD (pH = 7.4): 4.9847555
• Log P: 4.9847555
• Molar Refractivity: 108.464 cm^3
• Polarizability: 41.35086 Å^3
• Polar Surface Area: 89.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true