2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole

C26H27ClN2O — CID 84571493

IUPAC2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27ClN2O/c1-26(2,3)20-11-9-19(10-12-20)25-28-23-7-4-5-8-24(23)29(25)17-6-18-30-22-15-13-21(27)14-16-22/h4-5,7-16H,6,17-18H2,1-3H3
InChIKeyVKPMPIDJZAXFIK-UHFFFAOYSA-N
MW418.97 g/mol
LogP7.12
Rot. Bonds6

About 2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole

2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole (PubChem CID 84571493) has the molecular formula C26H27ClN2O and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole
PubChem CID84571493
Molecular FormulaC26H27ClN2O
Molecular Weight418.97 g/mol
Exact Mass418.18
IUPAC Name2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27ClN2O/c1-26(2,3)20-11-9-19(10-12-20)25-28-23-7-4-5-8-24(23)29(25)17-6-18-30-22-15-13-21(27)14-16-22/h4-5,7-16H,6,17-18H2,1-3H3
InChIKeyVKPMPIDJZAXFIK-UHFFFAOYSA-N
XLogP7.12
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 57.12
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

2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole
CID 84571497
2-(4-chlorophenyl)-1-(4-phenoxybutyl)benzimidazole
CID 18879129
2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 3848445
1-[3-(4-tert-butylphenoxy)propyl]-2-(furan-2-yl)benzimidazole
CID 17000200
1-[4-(4-chlorophenoxy)butyl]-2-(3-chlorophenyl)benzimidazole
CID 17002067
2-(4-bromophenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001216
1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole
CID 68599548
2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole
CID 16987281
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide
CID 17009076
1-[3-(3,5-dimethylphenoxy)propyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001345
1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
CID 16997229

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole (CID 84571493) is 2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole is CC(C)(C)c1ccc(-c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole?
The InChIKey is VKPMPIDJZAXFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O/c1-26(2,3)20-11-9-19(10-12-20)25-28-23-7-4-5-8-24(23)29(25)17-6-18-30-22-15-13-21(27)14-16-22/h4-5,7-16H,6,17-18H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole?
2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole has a molecular weight of 418.97 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole is sourced from PubChem (CID 84571493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).