1-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1H-imidazole

• ChemBase ID: 6120
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: COc1cc(Cl)c(cc1)OCCCCCCn1cncc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCCCCCCn1cncc1
• InChI: InChI=1S/C16H21ClN2O2/c1-20-14-6-7-16(15(17)12-14)21-11-5-3-2-4-9-19-10-8-18-13-19/h6-8,10,12-13H,2-5,9,11H2,1H3
• InChIKey: UKVVEWLDHJDSNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1H-imidazole
• IUPAC Traditional name: 1-[6-(2-chloro-4-methoxyphenoxy)hexyl]imidazole
• Synonyms: 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE

Database IDs

• PubChem SID: 99444980; 160969545
• PubChem CID: 1360

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1024587
• LogD (pH = 7.4): 3.566623
• Log P: 3.6353347
• Molar Refractivity: 84.4417 cm^3
• Polarizability: 32.792847 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.48
• LOG S: -4.27
• Solubility (Water): 1.66e-02 g/l

DETAILS

DrugBank - DB08509

Drug information: experimental