2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole

C24H36F2N2O — CID 57278345

IUPAC2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole
SMILESCCCCCCCCOc1ccc(C(C)CCCCCc2ncc[nH]2)c(F)c1F
InChIInChI=1S/C24H36F2N2O/c1-3-4-5-6-7-11-18-29-21-15-14-20(23(25)24(21)26)19(2)12-9-8-10-13-22-27-16-17-28-22/h14-17,19H,3-13,18H2,1-2H3,(H,27,28)
InChIKeyAYNFAIBXTOVYDN-UHFFFAOYSA-N
MW406.56 g/mol
LogP7.33
Rot. Bonds15

About 2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole

2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole (PubChem CID 57278345) has the molecular formula C24H36F2N2O and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole.

Molecular Properties

Compound Name2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole
PubChem CID57278345
Molecular FormulaC24H36F2N2O
Molecular Weight406.56 g/mol
Exact Mass406.28
IUPAC Name2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole
SMILESCCCCCCCCOc1ccc(C(C)CCCCCc2ncc[nH]2)c(F)c1F
InChIInChI=1S/C24H36F2N2O/c1-3-4-5-6-7-11-18-29-21-15-14-20(23(25)24(21)26)19(2)12-9-8-10-13-22-27-16-17-28-22/h14-17,19H,3-13,18H2,1-2H3,(H,27,28)
InChIKeyAYNFAIBXTOVYDN-UHFFFAOYSA-N
XLogP7.33
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole?
The IUPAC name of 2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole (CID 57278345) is 2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole.
What is the SMILES notation for 2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole?
The canonical SMILES for 2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole is CCCCCCCCOc1ccc(C(C)CCCCCc2ncc[nH]2)c(F)c1F.
What is the InChIKey of 2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole?
The InChIKey is AYNFAIBXTOVYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2N2O/c1-3-4-5-6-7-11-18-29-21-15-14-20(23(25)24(21)26)19(2)12-9-8-10-13-22-27-16-17-28-22/h14-17,19H,3-13,18H2,1-2H3,(H,27,28).
What are the key properties of 2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole?
2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole has a molecular weight of 406.56 g/mol, XLogP of 7.33, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-difluoro-4-octoxyphenyl)heptyl]-1H-imidazole is sourced from PubChem (CID 57278345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).