2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole

C27H30N2O — CID 84571497

IUPAC2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2CCCCOc2ccccc2)cc1
InChIInChI=1S/C27H30N2O/c1-27(2,3)22-17-15-21(16-18-22)26-28-24-13-7-8-14-25(24)29(26)19-9-10-20-30-23-11-5-4-6-12-23/h4-8,11-18H,9-10,19-20H2,1-3H3
InChIKeyRXUBSOKPMYZOPT-UHFFFAOYSA-N
MW398.55 g/mol
LogP6.86
Rot. Bonds7

About 2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole

2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole (PubChem CID 84571497) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole
PubChem CID84571497
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2CCCCOc2ccccc2)cc1
InChIInChI=1S/C27H30N2O/c1-27(2,3)22-17-15-21(16-18-22)26-28-24-13-7-8-14-25(24)29(26)19-9-10-20-30-23-11-5-4-6-12-23/h4-8,11-18H,9-10,19-20H2,1-3H3
InChIKeyRXUBSOKPMYZOPT-UHFFFAOYSA-N
XLogP6.86
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.86
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-[3-(4-chlorophenoxy)propyl]benzimidazole
CID 84571493
2-(4-chlorophenyl)-1-(4-phenoxybutyl)benzimidazole
CID 18879129
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole
CID 16987281
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]ethanol
CID 82149276
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-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 17000955
1-[4-(2-methoxyphenoxy)butyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001362
2-(4-bromophenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001216
1-[2-(4-methoxyphenoxy)ethyl]-2-phenylbenzimidazole
CID 17000523
1-[4-(2-methylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 18878828

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole (CID 84571497) is 2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole is CC(C)(C)c1ccc(-c2nc3ccccc3n2CCCCOc2ccccc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole?
The InChIKey is RXUBSOKPMYZOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O/c1-27(2,3)22-17-15-21(16-18-22)26-28-24-13-7-8-14-25(24)29(26)19-9-10-20-30-23-11-5-4-6-12-23/h4-8,11-18H,9-10,19-20H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole?
2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole has a molecular weight of 398.55 g/mol, XLogP of 6.86, 7 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-(4-phenoxybutyl)benzimidazole is sourced from PubChem (CID 84571497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).