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

C24H37FN2O — CID 57053527

IUPAC2-[6-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole
SMILESCCCCCCCCOc1ccc(C(C)CCCCCc2ncc[nH]2)c(F)c1
InChIInChI=1S/C24H37FN2O/c1-3-4-5-6-7-11-18-28-21-14-15-22(23(25)19-21)20(2)12-9-8-10-13-24-26-16-17-27-24/h14-17,19-20H,3-13,18H2,1-2H3,(H,26,27)
InChIKeyHUACEQYRPSRROY-UHFFFAOYSA-N
MW388.57 g/mol
LogP7.19
Rot. Bonds15

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

2-[6-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole (PubChem CID 57053527) has the molecular formula C24H37FN2O and a molecular weight of 388.57 g/mol. Its IUPAC name is 2-[6-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole.

Molecular Properties

Compound Name2-[6-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole
PubChem CID57053527
Molecular FormulaC24H37FN2O
Molecular Weight388.57 g/mol
Exact Mass388.29
IUPAC Name2-[6-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole
SMILESCCCCCCCCOc1ccc(C(C)CCCCCc2ncc[nH]2)c(F)c1
InChIInChI=1S/C24H37FN2O/c1-3-4-5-6-7-11-18-28-21-14-15-22(23(25)19-21)20(2)12-9-8-10-13-24-26-16-17-27-24/h14-17,19-20H,3-13,18H2,1-2H3,(H,26,27)
InChIKeyHUACEQYRPSRROY-UHFFFAOYSA-N
XLogP7.19
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.57
LogP ≤ 57.19
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-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole?
The IUPAC name of 2-[6-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole (CID 57053527) is 2-[6-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole.
What is the SMILES notation for 2-[6-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole?
The canonical SMILES for 2-[6-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole is CCCCCCCCOc1ccc(C(C)CCCCCc2ncc[nH]2)c(F)c1.
What is the InChIKey of 2-[6-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole?
The InChIKey is HUACEQYRPSRROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FN2O/c1-3-4-5-6-7-11-18-28-21-14-15-22(23(25)19-21)20(2)12-9-8-10-13-24-26-16-17-27-24/h14-17,19-20H,3-13,18H2,1-2H3,(H,26,27).
What are the key properties of 2-[6-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole?
2-[6-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole has a molecular weight of 388.57 g/mol, XLogP of 7.19, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-fluoro-4-octoxyphenyl)heptyl]-1H-imidazole is sourced from PubChem (CID 57053527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).