2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole

C25H39FN2O — CID 57212384

IUPAC2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole
SMILESCCCCCCCCOc1ccc(C(C)CCCC(CC)c2ncc[nH]2)c(F)c1
InChIInChI=1S/C25H39FN2O/c1-4-6-7-8-9-10-18-29-22-14-15-23(24(26)19-22)20(3)12-11-13-21(5-2)25-27-16-17-28-25/h14-17,19-21H,4-13,18H2,1-3H3,(H,27,28)
InChIKeyXLQHWHHMPAYHKD-UHFFFAOYSA-N
MW402.60 g/mol
LogP7.76
Rot. Bonds15

About 2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole

2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole (PubChem CID 57212384) has the molecular formula C25H39FN2O and a molecular weight of 402.60 g/mol. Its IUPAC name is 2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole.

Molecular Properties

Compound Name2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole
PubChem CID57212384
Molecular FormulaC25H39FN2O
Molecular Weight402.60 g/mol
Exact Mass402.30
IUPAC Name2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole
SMILESCCCCCCCCOc1ccc(C(C)CCCC(CC)c2ncc[nH]2)c(F)c1
InChIInChI=1S/C25H39FN2O/c1-4-6-7-8-9-10-18-29-22-14-15-23(24(26)19-22)20(3)12-11-13-21(5-2)25-27-16-17-28-25/h14-17,19-21H,4-13,18H2,1-3H3,(H,27,28)
InChIKeyXLQHWHHMPAYHKD-UHFFFAOYSA-N
XLogP7.76
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 57.76
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

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2-hexan-2-yl-1H-imidazole
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CID 122542657

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole?
The IUPAC name of 2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole (CID 57212384) is 2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole.
What is the SMILES notation for 2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole?
The canonical SMILES for 2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole is CCCCCCCCOc1ccc(C(C)CCCC(CC)c2ncc[nH]2)c(F)c1.
What is the InChIKey of 2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole?
The InChIKey is XLQHWHHMPAYHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FN2O/c1-4-6-7-8-9-10-18-29-22-14-15-23(24(26)19-22)20(3)12-11-13-21(5-2)25-27-16-17-28-25/h14-17,19-21H,4-13,18H2,1-3H3,(H,27,28).
What are the key properties of 2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole?
2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole has a molecular weight of 402.60 g/mol, XLogP of 7.76, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole is sourced from PubChem (CID 57212384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).