2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole

C27H27ClN2O — CID 16999834

IUPAC2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole
SMILESCc1cc(C)cc(OCCCCn2c(/C=C/c3ccc(Cl)cc3)nc3ccccc32)c1
InChIInChI=1S/C27H27ClN2O/c1-20-17-21(2)19-24(18-20)31-16-6-5-15-30-26-8-4-3-7-25(26)29-27(30)14-11-22-9-12-23(28)13-10-22/h3-4,7-14,17-19H,5-6,15-16H2,1-2H3/b14-11+
InChIKeyQMHKGNCLFDVVHL-SDNWHVSQSA-N
MW430.98 g/mol
LogP7.34
Rot. Bonds8

About 2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole

2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole (PubChem CID 16999834) has the molecular formula C27H27ClN2O and a molecular weight of 430.98 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole
PubChem CID16999834
Molecular FormulaC27H27ClN2O
Molecular Weight430.98 g/mol
Exact Mass430.18
IUPAC Name2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole
SMILESCc1cc(C)cc(OCCCCn2c(/C=C/c3ccc(Cl)cc3)nc3ccccc32)c1
InChIInChI=1S/C27H27ClN2O/c1-20-17-21(2)19-24(18-20)31-16-6-5-15-30-26-8-4-3-7-25(26)29-27(30)14-11-22-9-12-23(28)13-10-22/h3-4,7-14,17-19H,5-6,15-16H2,1-2H3/b14-11+
InChIKeyQMHKGNCLFDVVHL-SDNWHVSQSA-N
XLogP7.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 57.34
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

1-[4-(4-chlorophenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 18879216
1-[4-(4-methoxyphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 16999616
2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16999796
1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole-2-carbaldehyde
CID 17010563
2-[2-(4-chlorophenyl)ethenyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 3822868
1-[4-(4-tert-butylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
CID 16999729
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
CID 16999714
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-(3-phenoxypropyl)benzimidazole
CID 16999687
2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
CID 16997111
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(E)-2-phenylethenyl]benzimidazole
CID 16999604
1-(3-naphthalen-2-yloxypropyl)-2-[(E)-2-phenylethenyl]benzimidazole
CID 18879224
1-[2-(4-methoxyphenoxy)ethyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazole
CID 16999685

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole (CID 16999834) is 2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole is Cc1cc(C)cc(OCCCCn2c(/C=C/c3ccc(Cl)cc3)nc3ccccc32)c1.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole?
The InChIKey is QMHKGNCLFDVVHL-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H27ClN2O/c1-20-17-21(2)19-24(18-20)31-16-6-5-15-30-26-8-4-3-7-25(26)29-27(30)14-11-22-9-12-23(28)13-10-22/h3-4,7-14,17-19H,5-6,15-16H2,1-2H3/b14-11+.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole?
2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole has a molecular weight of 430.98 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole is sourced from PubChem (CID 16999834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).