1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole

C28H30N2O2 — CID 16999714

IUPAC1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
SMILESCOc1ccc(/C=C/c2nc3ccccc3n2CCCCOc2c(C)cccc2C)cc1
InChIInChI=1S/C28H30N2O2/c1-21-9-8-10-22(2)28(21)32-20-7-6-19-30-26-12-5-4-11-25(26)29-27(30)18-15-23-13-16-24(31-3)17-14-23/h4-5,8-18H,6-7,19-20H2,1-3H3/b18-15+
InChIKeySZAGEMKXHQOJKK-OBGWFSINSA-N
MW426.56 g/mol
LogP6.69
Rot. Bonds9

About 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole

1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole (PubChem CID 16999714) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
PubChem CID16999714
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
SMILESCOc1ccc(/C=C/c2nc3ccccc3n2CCCCOc2c(C)cccc2C)cc1
InChIInChI=1S/C28H30N2O2/c1-21-9-8-10-22(2)28(21)32-20-7-6-19-30-26-12-5-4-11-25(26)29-27(30)18-15-23-13-16-24(31-3)17-14-23/h4-5,8-18H,6-7,19-20H2,1-3H3/b18-15+
InChIKeySZAGEMKXHQOJKK-OBGWFSINSA-N
XLogP6.69
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.69
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-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 16999604
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-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
CID 16999729
2-[2-(4-methoxyphenyl)ethenyl]-1-nonylbenzimidazole
CID 5088588
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-undecylbenzimidazole
CID 6266974
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-[(4-methoxyphenyl)methyl]benzimidazole
CID 16995940
1-[3-(2,6-dimethylphenoxy)propyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001335
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole?
The IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole (CID 16999714) is 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole.
What is the SMILES notation for 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole?
The canonical SMILES for 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole is COc1ccc(/C=C/c2nc3ccccc3n2CCCCOc2c(C)cccc2C)cc1.
What is the InChIKey of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole?
The InChIKey is SZAGEMKXHQOJKK-OBGWFSINSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-21-9-8-10-22(2)28(21)32-20-7-6-19-30-26-12-5-4-11-25(26)29-27(30)18-15-23-13-16-24(31-3)17-14-23/h4-5,8-18H,6-7,19-20H2,1-3H3/b18-15+.
What are the key properties of 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole?
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole has a molecular weight of 426.56 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole is sourced from PubChem (CID 16999714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).