1-(1-{2-[(3-chlorophenyl)methoxy]phenyl}ethenyl)-1H-imidazole hydrochloride

• ChemBase ID: 798373
• Molecular Formular: C18H16Cl2N2O
• Molecular Mass: 347.23844
• Monoisotopic Mass: 346.0639685
• SMILES: Cl.n1(cncc1)C(=C)c1c(cccc1)OCc1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)COc1ccccc1C(=C)n1cncc1.Cl
• InChI: InChI=1S/C18H15ClN2O.ClH/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15;/h2-11,13H,1,12H2;1H
• InChIKey: LWJUIYYIILPRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{2-[(3-chlorophenyl)methoxy]phenyl}ethenyl)-1H-imidazole hydrochloride
• IUPAC Traditional name: croconazole hydrochloride
• Synonyms: 1-(1-(2-((3-chlorophenyl)methoxy)phenyl)ethenyl)imidazole hydrochloride

Database IDs

• CAS Number: 77174-66-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.718793
• LogD (pH = 7.4): 4.1614804
• Log P: 4.1939774
• Molar Refractivity: 89.1654 cm^3
• Polarizability: 34.216057 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%