1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole

C25H25FN2O — CID 19243167

IUPAC1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole
SMILESCc1cccc(C)c1OCCCCn1c(-c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C25H25FN2O/c1-18-8-7-9-19(2)24(18)29-17-6-5-16-28-23-11-4-3-10-22(23)27-25(28)20-12-14-21(26)15-13-20/h3-4,7-15H,5-6,16-17H2,1-2H3
InChIKeyCUPDNKIANVJKDL-UHFFFAOYSA-N
MW388.49 g/mol
LogP6.32
Rot. Bonds7

About 1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole

1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole (PubChem CID 19243167) has the molecular formula C25H25FN2O and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole
PubChem CID19243167
Molecular FormulaC25H25FN2O
Molecular Weight388.49 g/mol
Exact Mass388.20
IUPAC Name1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole
SMILESCc1cccc(C)c1OCCCCn1c(-c2ccc(F)cc2)nc2ccccc21
InChIInChI=1S/C25H25FN2O/c1-18-8-7-9-19(2)24(18)29-17-6-5-16-28-23-11-4-3-10-22(23)27-25(28)20-12-14-21(26)15-13-20/h3-4,7-15H,5-6,16-17H2,1-2H3
InChIKeyCUPDNKIANVJKDL-UHFFFAOYSA-N
XLogP6.32
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,6-dimethylphenoxy)propyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001335
1-[4-(2-methylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 18878828
2-(4-fluorophenyl)-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 19243170
2-(4-fluorophenyl)-1-pentylbenzimidazole
CID 19243184
2-(4-fluorophenyl)-1-hexadecylbenzimidazole
CID 19243176
2-(4-fluorophenyl)-1-hexylbenzimidazole
CID 19243183
1-[4-(2-methoxyphenoxy)butyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001362
2-(2-chlorophenyl)-1-[3-(2,6-dimethylphenoxy)propyl]benzimidazole
CID 17002142
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-(4-fluorophenyl)benzimidazole
CID 19243275
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 16999604
2-(3-methoxyphenyl)-1-[4-(2-methylphenoxy)butyl]benzimidazole
CID 17001768
2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole
CID 84571497

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole?
The IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole (CID 19243167) is 1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole.
What is the SMILES notation for 1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole?
The canonical SMILES for 1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole is Cc1cccc(C)c1OCCCCn1c(-c2ccc(F)cc2)nc2ccccc21.
What is the InChIKey of 1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole?
The InChIKey is CUPDNKIANVJKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O/c1-18-8-7-9-19(2)24(18)29-17-6-5-16-28-23-11-4-3-10-22(23)27-25(28)20-12-14-21(26)15-13-20/h3-4,7-15H,5-6,16-17H2,1-2H3.
What are the key properties of 1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole?
1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole has a molecular weight of 388.49 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylphenoxy)butyl]-2-(4-fluorophenyl)benzimidazole is sourced from PubChem (CID 19243167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).