1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole

C23H19Cl3N2O2 — CID 16997200

IUPAC1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
SMILESCc1cc(OCCn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)ccc1Cl
InChIInChI=1S/C23H19Cl3N2O2/c1-15-12-17(7-8-18(15)25)29-11-10-28-21-5-3-2-4-20(21)27-23(28)14-30-22-9-6-16(24)13-19(22)26/h2-9,12-13H,10-11,14H2,1H3
InChIKeyPBVJYIDIRHQYBF-UHFFFAOYSA-N
MW461.78 g/mol
LogP6.96
Rot. Bonds7

About 1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole

1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole (PubChem CID 16997200) has the molecular formula C23H19Cl3N2O2 and a molecular weight of 461.78 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
PubChem CID16997200
Molecular FormulaC23H19Cl3N2O2
Molecular Weight461.78 g/mol
Exact Mass460.05
IUPAC Name1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
SMILESCc1cc(OCCn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)ccc1Cl
InChIInChI=1S/C23H19Cl3N2O2/c1-15-12-17(7-8-18(15)25)29-11-10-28-21-5-3-2-4-20(21)27-23(28)14-30-22-9-6-16(24)13-19(22)26/h2-9,12-13H,10-11,14H2,1H3
InChIKeyPBVJYIDIRHQYBF-UHFFFAOYSA-N
XLogP6.96
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorophenoxy)methyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16997226
2-[(2,4-dichlorophenoxy)methyl]-1-(2-naphthalen-2-yloxyethyl)benzimidazole
CID 3107569
1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 16999253
1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
CID 16997224
1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(3-methylphenoxy)methyl]benzimidazole
CID 16997884
2-[(2,4-dichlorophenoxy)methyl]-1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 16997219
2-[(2,4-dichlorophenoxy)methyl]-1-[4-(4-methoxyphenoxy)butyl]benzimidazole
CID 16997248
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-[(2-chlorophenoxy)methyl]benzimidazole
CID 16997345
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-[(4-chlorophenoxy)methyl]-1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazole
CID 16997079
2-[(2,4-dichlorophenoxy)methyl]-1-(2-methylpropyl)benzimidazole
CID 709669

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole?
The IUPAC name of 1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole (CID 16997200) is 1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole?
The canonical SMILES for 1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole is Cc1cc(OCCn2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)ccc1Cl.
What is the InChIKey of 1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole?
The InChIKey is PBVJYIDIRHQYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N2O2/c1-15-12-17(7-8-18(15)25)29-11-10-28-21-5-3-2-4-20(21)27-23(28)14-30-22-9-6-16(24)13-19(22)26/h2-9,12-13H,10-11,14H2,1H3.
What are the key properties of 1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole?
1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole has a molecular weight of 461.78 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-methylphenoxy)ethyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole is sourced from PubChem (CID 16997200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).