1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-1H-imidazole nitrate

• ChemBase ID: 798562
• Molecular Formular: C18H14Cl4N3O4-
• Molecular Mass: 478.13346
• Monoisotopic Mass: 475.97384166
• SMILES: n1(cncc1)CC(OCc1c(cccc1Cl)Cl)c1c(cc(cc1)Cl)Cl.[N+](=O)([O-])[O-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncc1)OCc1c(Cl)cccc1Cl.[O-][N+](=O)[O-]
• InChI: InChI=1S/C18H14Cl4N2O.NO3/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21;2-1(3)4/h1-8,11,18H,9-10H2;/q;-1
• InChIKey: KOFXOYRTLZGAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-1H-imidazole nitrate
• IUPAC Traditional name: isoconazole nitrate
• Synonyms: 1-(2-(2,4-dichlorophenyl)-2-((2,6-dichlorophenyl)methoxy)ethyl)-1h-imidazole mononitrate

Database IDs

• CAS Number: 24168-96-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4261637
• LogD (pH = 7.4): 5.89066
• Log P: 5.9563684
• Molar Refractivity: 103.0676 cm^3
• Polarizability: 40.015152 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%