1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole

C27H28Cl2N2O — CID 16987795

IUPAC1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole
SMILESCCC(C)c1ccc(OCCCCn2c(-c3ccc(Cl)cc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C27H28Cl2N2O/c1-3-19(2)20-10-13-22(14-11-20)32-17-7-6-16-31-26-9-5-4-8-25(26)30-27(31)23-15-12-21(28)18-24(23)29/h4-5,8-15,18-19H,3,6-7,16-17H2,1-2H3
InChIKeyFHOASEGDQIPOEY-UHFFFAOYSA-N
MW467.44 g/mol
LogP8.38
Rot. Bonds9

About 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole

1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole (PubChem CID 16987795) has the molecular formula C27H28Cl2N2O and a molecular weight of 467.44 g/mol. Its IUPAC name is 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole
PubChem CID16987795
Molecular FormulaC27H28Cl2N2O
Molecular Weight467.44 g/mol
Exact Mass466.16
IUPAC Name1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole
SMILESCCC(C)c1ccc(OCCCCn2c(-c3ccc(Cl)cc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C27H28Cl2N2O/c1-3-19(2)20-10-13-22(14-11-20)32-17-7-6-16-31-26-9-5-4-8-25(26)30-27(31)23-15-12-21(28)18-24(23)29/h4-5,8-15,18-19H,3,6-7,16-17H2,1-2H3
InChIKeyFHOASEGDQIPOEY-UHFFFAOYSA-N
XLogP8.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 58.38
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-(2,4-dichlorophenyl)-1-[4-(4-ethylphenoxy)butyl]benzimidazole
CID 16987792
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 17000955
2-(2-chlorophenyl)-1-[4-(4-methoxyphenoxy)butyl]benzimidazole
CID 17002175
2-(2-chlorophenyl)-1-[4-(4-ethylphenoxy)butyl]benzimidazole
CID 17002176
2-(2,4-dichlorophenyl)-1-[3-(2,6-dimethylphenoxy)propyl]benzimidazole
CID 16987747
2-(2,4-dichlorophenyl)-1-propylbenzimidazole
CID 16987669
2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole
CID 17001214
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole
CID 16996938
2-(2,4-dichlorophenyl)-1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16987724
2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole
CID 17002171
2-(2-fluorophenyl)-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 19243406
1-[4-(4-chlorophenoxy)butyl]-2-(3-chlorophenyl)benzimidazole
CID 17002067

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole?
The IUPAC name of 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole (CID 16987795) is 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole.
What is the SMILES notation for 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole?
The canonical SMILES for 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole is CCC(C)c1ccc(OCCCCn2c(-c3ccc(Cl)cc3Cl)nc3ccccc32)cc1.
What is the InChIKey of 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole?
The InChIKey is FHOASEGDQIPOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O/c1-3-19(2)20-10-13-22(14-11-20)32-17-7-6-16-31-26-9-5-4-8-25(26)30-27(31)23-15-12-21(28)18-24(23)29/h4-5,8-15,18-19H,3,6-7,16-17H2,1-2H3.
What are the key properties of 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole?
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole has a molecular weight of 467.44 g/mol, XLogP of 8.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole is sourced from PubChem (CID 16987795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).