2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole

C17H23ClN2O — CID 67616805

IUPAC2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole
SMILESCOc1cc(C)c(Cl)cc1CCCCCCc1ncc[nH]1
InChIInChI=1S/C17H23ClN2O/c1-13-11-16(21-2)14(12-15(13)18)7-5-3-4-6-8-17-19-9-10-20-17/h9-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyTYMJXWLBTBTUTA-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.73
Rot. Bonds8

About 2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole

2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole (PubChem CID 67616805) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole.

Molecular Properties

Compound Name2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole
PubChem CID67616805
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole
SMILESCOc1cc(C)c(Cl)cc1CCCCCCc1ncc[nH]1
InChIInChI=1S/C17H23ClN2O/c1-13-11-16(21-2)14(12-15(13)18)7-5-3-4-6-8-17-19-9-10-20-17/h9-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyTYMJXWLBTBTUTA-UHFFFAOYSA-N
XLogP4.73
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole?
The IUPAC name of 2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole (CID 67616805) is 2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole.
What is the SMILES notation for 2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole?
The canonical SMILES for 2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole is COc1cc(C)c(Cl)cc1CCCCCCc1ncc[nH]1.
What is the InChIKey of 2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole?
The InChIKey is TYMJXWLBTBTUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-13-11-16(21-2)14(12-15(13)18)7-5-3-4-6-8-17-19-9-10-20-17/h9-12H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole?
2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole has a molecular weight of 306.84 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole is sourced from PubChem (CID 67616805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).