2-[6-(4-octoxyphenyl)octyl]-1H-imidazole

C25H40N2O — CID 57196263

IUPAC2-[6-(4-octoxyphenyl)octyl]-1H-imidazole
SMILESCCCCCCCCOc1ccc(C(CC)CCCCCc2ncc[nH]2)cc1
InChIInChI=1S/C25H40N2O/c1-3-5-6-7-8-12-21-28-24-17-15-23(16-18-24)22(4-2)13-10-9-11-14-25-26-19-20-27-25/h15-20,22H,3-14,21H2,1-2H3,(H,26,27)
InChIKeyAMBGFSROGKQGNR-UHFFFAOYSA-N
MW384.61 g/mol
LogP7.45
Rot. Bonds16

About 2-[6-(4-octoxyphenyl)octyl]-1H-imidazole

2-[6-(4-octoxyphenyl)octyl]-1H-imidazole (PubChem CID 57196263) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is 2-[6-(4-octoxyphenyl)octyl]-1H-imidazole.

Molecular Properties

Compound Name2-[6-(4-octoxyphenyl)octyl]-1H-imidazole
PubChem CID57196263
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
IUPAC Name2-[6-(4-octoxyphenyl)octyl]-1H-imidazole
SMILESCCCCCCCCOc1ccc(C(CC)CCCCCc2ncc[nH]2)cc1
InChIInChI=1S/C25H40N2O/c1-3-5-6-7-8-12-21-28-24-17-15-23(16-18-24)22(4-2)13-10-9-11-14-25-26-19-20-27-25/h15-20,22H,3-14,21H2,1-2H3,(H,26,27)
InChIKeyAMBGFSROGKQGNR-UHFFFAOYSA-N
XLogP7.45
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 57.45
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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Related Compounds

2-(12-icosoxyoctadecyl)-1H-imidazole
CID 141072232
2-octyl-1H-imidazole
CID 18347297
2-dodecyl-1H-imidazole
CID 22019838
2-octadecyl-1H-imidazole
CID 54221067
2-decyl-1H-imidazole
CID 3089145
2-hexadecyl-1H-imidazole;hydrobromide
CID 175342933
2-[(4-hexoxyphenyl)methyl]-1H-imidazole
CID 70637422
2-(3-pentylnonyl)-1H-imidazole
CID 130279651
2-hexadecyl-1H-imidazole;urea
CID 174763574
2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole
CID 57212384
4-(4-hexoxyphenyl)heptan-1-amine
CID 83932661
2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol
CID 70414830

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-octoxyphenyl)octyl]-1H-imidazole?
The IUPAC name of 2-[6-(4-octoxyphenyl)octyl]-1H-imidazole (CID 57196263) is 2-[6-(4-octoxyphenyl)octyl]-1H-imidazole.
What is the SMILES notation for 2-[6-(4-octoxyphenyl)octyl]-1H-imidazole?
The canonical SMILES for 2-[6-(4-octoxyphenyl)octyl]-1H-imidazole is CCCCCCCCOc1ccc(C(CC)CCCCCc2ncc[nH]2)cc1.
What is the InChIKey of 2-[6-(4-octoxyphenyl)octyl]-1H-imidazole?
The InChIKey is AMBGFSROGKQGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O/c1-3-5-6-7-8-12-21-28-24-17-15-23(16-18-24)22(4-2)13-10-9-11-14-25-26-19-20-27-25/h15-20,22H,3-14,21H2,1-2H3,(H,26,27).
What are the key properties of 2-[6-(4-octoxyphenyl)octyl]-1H-imidazole?
2-[6-(4-octoxyphenyl)octyl]-1H-imidazole has a molecular weight of 384.61 g/mol, XLogP of 7.45, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-octoxyphenyl)octyl]-1H-imidazole is sourced from PubChem (CID 57196263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).