1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole

C30H34N2O2 — CID 16999729

IUPAC1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
SMILESCOc1ccc(/C=C/c2nc3ccccc3n2CCCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H34N2O2/c1-30(2,3)24-14-18-26(19-15-24)34-22-8-7-21-32-28-10-6-5-9-27(28)31-29(32)20-13-23-11-16-25(33-4)17-12-23/h5-6,9-20H,7-8,21-22H2,1-4H3/b20-13+
InChIKeySEXGTRDYDSZJMX-DEDYPNTBSA-N
MW454.61 g/mol
LogP7.37
Rot. Bonds9

About 1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole

1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole (PubChem CID 16999729) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
PubChem CID16999729
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
SMILESCOc1ccc(/C=C/c2nc3ccccc3n2CCCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H34N2O2/c1-30(2,3)24-14-18-26(19-15-24)34-22-8-7-21-32-28-10-6-5-9-27(28)31-29(32)20-13-23-11-16-25(33-4)17-12-23/h5-6,9-20H,7-8,21-22H2,1-4H3/b20-13+
InChIKeySEXGTRDYDSZJMX-DEDYPNTBSA-N
XLogP7.37
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 57.37
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

1-[4-(4-methoxyphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 16999616
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-(3-phenoxypropyl)benzimidazole
CID 16999687
1-[2-(4-methoxyphenoxy)ethyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
CID 16999685
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-(2-phenoxyethyl)benzimidazole
CID 6040576
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
CID 16999714
2-[2-(4-methoxyphenyl)ethenyl]-1-nonylbenzimidazole
CID 5088588
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-undecylbenzimidazole
CID 6266974
1-[4-(4-chlorophenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 18879216
2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole
CID 16999834
1-ethyl-2-[2-(4-methoxyphenyl)ethenyl]benzimidazole
CID 2919944
2-[(E)-2-(furan-2-yl)ethenyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 16999920
2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole
CID 84571497

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole?
The IUPAC name of 1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole (CID 16999729) is 1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole.
What is the SMILES notation for 1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole?
The canonical SMILES for 1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole is COc1ccc(/C=C/c2nc3ccccc3n2CCCCOc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole?
The InChIKey is SEXGTRDYDSZJMX-DEDYPNTBSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-30(2,3)24-14-18-26(19-15-24)34-22-8-7-21-32-28-10-6-5-9-27(28)31-29(32)20-13-23-11-16-25(33-4)17-12-23/h5-6,9-20H,7-8,21-22H2,1-4H3/b20-13+.
What are the key properties of 1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole?
1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole has a molecular weight of 454.61 g/mol, XLogP of 7.37, 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-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole is sourced from PubChem (CID 16999729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).