1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole

C26H27ClN2O — CID 17000870

IUPAC1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
SMILESCc1cccc(-c2nc3ccccc3n2CCCCOc2cc(C)c(Cl)c(C)c2)c1
InChIInChI=1S/C26H27ClN2O/c1-18-9-8-10-21(15-18)26-28-23-11-4-5-12-24(23)29(26)13-6-7-14-30-22-16-19(2)25(27)20(3)17-22/h4-5,8-12,15-17H,6-7,13-14H2,1-3H3
InChIKeyPBDZQWXQZNREBX-UHFFFAOYSA-N
MW418.97 g/mol
LogP7.14
Rot. Bonds7

About 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole

1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole (PubChem CID 17000870) has the molecular formula C26H27ClN2O and a molecular weight of 418.97 g/mol. Its IUPAC name is 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
PubChem CID17000870
Molecular FormulaC26H27ClN2O
Molecular Weight418.97 g/mol
Exact Mass418.18
IUPAC Name1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
SMILESCc1cccc(-c2nc3ccccc3n2CCCCOc2cc(C)c(Cl)c(C)c2)c1
InChIInChI=1S/C26H27ClN2O/c1-18-9-8-10-21(15-18)26-28-23-11-4-5-12-24(23)29(26)13-6-7-14-30-22-16-19(2)25(27)20(3)17-22/h4-5,8-12,15-17H,6-7,13-14H2,1-3H3
InChIKeyPBDZQWXQZNREBX-UHFFFAOYSA-N
XLogP7.14
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 57.14
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-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-methylphenyl)benzimidazole
CID 17000788
1-[4-(4-ethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
CID 17000838
1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
CID 17000824
1-[4-(4-chlorophenoxy)butyl]-2-(3-chlorophenyl)benzimidazole
CID 17002067
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-(4-fluorophenyl)benzimidazole
CID 19243275
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-methylphenyl)benzimidazole
CID 17000799
2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753
1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[(4-methoxyphenoxy)methyl]benzimidazole
CID 16998558
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-methylbenzimidazole
CID 16995223
1-[4-(2,4-dimethylphenoxy)butyl]-2-phenylbenzimidazole
CID 17000547
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole
CID 16996543
2-(3-methoxyphenyl)-1-[4-(2-methylphenoxy)butyl]benzimidazole
CID 17001768

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole?
The IUPAC name of 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole (CID 17000870) is 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole.
What is the SMILES notation for 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole?
The canonical SMILES for 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole is Cc1cccc(-c2nc3ccccc3n2CCCCOc2cc(C)c(Cl)c(C)c2)c1.
What is the InChIKey of 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole?
The InChIKey is PBDZQWXQZNREBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O/c1-18-9-8-10-21(15-18)26-28-23-11-4-5-12-24(23)29(26)13-6-7-14-30-22-16-19(2)25(27)20(3)17-22/h4-5,8-12,15-17H,6-7,13-14H2,1-3H3.
What are the key properties of 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole?
1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole has a molecular weight of 418.97 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole is sourced from PubChem (CID 17000870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).