1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole

C23H19Cl3N2O2 — CID 16997224

IUPAC1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
SMILESClc1ccc(OCCCn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C23H19Cl3N2O2/c24-16-6-9-18(10-7-16)29-13-3-12-28-21-5-2-1-4-20(21)27-23(28)15-30-22-11-8-17(25)14-19(22)26/h1-2,4-11,14H,3,12-13,15H2
InChIKeyKRBXAPZLTCOLBU-UHFFFAOYSA-N
MW461.78 g/mol
LogP7.04
Rot. Bonds8

About 1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole

1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole (PubChem CID 16997224) has the molecular formula C23H19Cl3N2O2 and a molecular weight of 461.78 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
PubChem CID16997224
Molecular FormulaC23H19Cl3N2O2
Molecular Weight461.78 g/mol
Exact Mass460.05
IUPAC Name1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
SMILESClc1ccc(OCCCn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)cc1
InChIInChI=1S/C23H19Cl3N2O2/c24-16-6-9-18(10-7-16)29-13-3-12-28-21-5-2-1-4-20(21)27-23(28)15-30-22-11-8-17(25)14-19(22)26/h1-2,4-11,14H,3,12-13,15H2
InChIKeyKRBXAPZLTCOLBU-UHFFFAOYSA-N
XLogP7.04
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 57.04
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

2-[(2,4-dichlorophenoxy)methyl]-1-(4-phenoxybutyl)benzimidazole
CID 16997233
1-[3-(4-tert-butylphenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
CID 16997229
2-[(2,4-dichlorophenoxy)methyl]-1-[4-(4-methoxyphenoxy)butyl]benzimidazole
CID 16997248
2-[(2,4-dichlorophenoxy)methyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16997226
2-[(2,4-dichlorophenoxy)methyl]-1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 16997219
2-[(2,4-dichlorophenoxy)methyl]-1-(2-naphthalen-2-yloxyethyl)benzimidazole
CID 3107569
1-[3-(4-chlorophenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997763
1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
CID 16997200
2-[(2-chlorophenoxy)methyl]-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 16997380
2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
CID 16997111
2-[(2,4-dichlorophenoxy)methyl]-1-(2-methylpropyl)benzimidazole
CID 709669
2-[(4-chlorophenoxy)methyl]-1-(2-naphthalen-2-yloxyethyl)benzimidazole
CID 18879299

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole?
The IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole (CID 16997224) is 1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole is Clc1ccc(OCCCn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole?
The InChIKey is KRBXAPZLTCOLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N2O2/c24-16-6-9-18(10-7-16)29-13-3-12-28-21-5-2-1-4-20(21)27-23(28)15-30-22-11-8-17(25)14-19(22)26/h1-2,4-11,14H,3,12-13,15H2.
What are the key properties of 1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole?
1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole has a molecular weight of 461.78 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole is sourced from PubChem (CID 16997224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).