1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole

C30H36N2O2 — CID 16998033

IUPAC1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
SMILESCc1ccc(C)c(OCc2nc3ccccc3n2CCCCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H36N2O2/c1-22-12-13-23(2)28(20-22)34-21-29-31-26-10-6-7-11-27(26)32(29)18-8-9-19-33-25-16-14-24(15-17-25)30(3,4)5/h6-7,10-17,20H,8-9,18-19,21H2,1-5H3
InChIKeyZQLRYZXXENSVQD-UHFFFAOYSA-N
MW456.63 g/mol
LogP7.39
Rot. Bonds9

About 1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole

1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole (PubChem CID 16998033) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
PubChem CID16998033
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
SMILESCc1ccc(C)c(OCc2nc3ccccc3n2CCCCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H36N2O2/c1-22-12-13-23(2)28(20-22)34-21-29-31-26-10-6-7-11-27(26)32(29)18-8-9-19-33-25-16-14-24(15-17-25)30(3,4)5/h6-7,10-17,20H,8-9,18-19,21H2,1-5H3
InChIKeyZQLRYZXXENSVQD-UHFFFAOYSA-N
XLogP7.39
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 3848445
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16998028
1-[4-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999405
1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 18878209
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16998023
1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
CID 16997229
2-[(4-tert-butylphenoxy)methyl]-1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazole
CID 16998746
2-[(4-tert-butylphenoxy)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879409
2-[(4-chlorophenoxy)methyl]-1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazole
CID 16997079
1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
CID 16998119
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998007
1-[3-(3,4-dimethylphenoxy)propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997636

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole?
The IUPAC name of 1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole (CID 16998033) is 1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole is Cc1ccc(C)c(OCc2nc3ccccc3n2CCCCOc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole?
The InChIKey is ZQLRYZXXENSVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-22-12-13-23(2)28(20-22)34-21-29-31-26-10-6-7-11-27(26)32(29)18-8-9-19-33-25-16-14-24(15-17-25)30(3,4)5/h6-7,10-17,20H,8-9,18-19,21H2,1-5H3.
What are the key properties of 1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole?
1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole has a molecular weight of 456.63 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole is sourced from PubChem (CID 16998033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).