1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole

C26H27ClN2O2 — CID 18878209

IUPAC1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
SMILESCc1ccc(C)c(OCc2nc3ccccc3n2CCCCOc2ccccc2Cl)c1
InChIInChI=1S/C26H27ClN2O2/c1-19-13-14-20(2)25(17-19)31-18-26-28-22-10-4-5-11-23(22)29(26)15-7-8-16-30-24-12-6-3-9-21(24)27/h3-6,9-14,17H,7-8,15-16,18H2,1-2H3
InChIKeyTTWQVLVOAYEPEN-UHFFFAOYSA-N
MW434.97 g/mol
LogP6.74
Rot. Bonds9

About 1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole

1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole (PubChem CID 18878209) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
PubChem CID18878209
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC Name1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
SMILESCc1ccc(C)c(OCc2nc3ccccc3n2CCCCOc2ccccc2Cl)c1
InChIInChI=1S/C26H27ClN2O2/c1-19-13-14-20(2)25(17-19)31-18-26-28-22-10-4-5-11-23(22)29(26)15-7-8-16-30-24-12-6-3-9-21(24)27/h3-6,9-14,17H,7-8,15-16,18H2,1-2H3
InChIKeyTTWQVLVOAYEPEN-UHFFFAOYSA-N
XLogP6.74
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 56.74
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-(2,5-dimethylphenoxy)butyl]-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999405
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16998023
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998007
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16998028
2-[(2-chlorophenoxy)methyl]-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16997336
1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 16998033
2-[(2-chlorophenoxy)methyl]-1-nonylbenzimidazole
CID 16997296
2-[(4-chlorophenoxy)methyl]-1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazole
CID 16997079
1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
CID 16998119
2-[(2-chlorophenoxy)methyl]-1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazole
CID 16997332
2-[(2,5-dimethylphenoxy)methyl]-1-(3-methylbutyl)benzimidazole
CID 18878149
1-[(3,4-dichlorophenyl)methyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 18878159

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole?
The IUPAC name of 1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole (CID 18878209) is 1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole is Cc1ccc(C)c(OCc2nc3ccccc3n2CCCCOc2ccccc2Cl)c1.
What is the InChIKey of 1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole?
The InChIKey is TTWQVLVOAYEPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c1-19-13-14-20(2)25(17-19)31-18-26-28-22-10-4-5-11-23(22)29(26)15-7-8-16-30-24-12-6-3-9-21(24)27/h3-6,9-14,17H,7-8,15-16,18H2,1-2H3.
What are the key properties of 1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole?
1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole has a molecular weight of 434.97 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole is sourced from PubChem (CID 18878209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).