2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole

C26H27ClN2O2 — CID 16998981

IUPAC2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole
SMILESCc1cccc(OCCCn2c(C(C)Oc3ccc(Cl)cc3)nc3ccccc32)c1C
InChIInChI=1S/C26H27ClN2O2/c1-18-8-6-11-25(19(18)2)30-17-7-16-29-24-10-5-4-9-23(24)28-26(29)20(3)31-22-14-12-21(27)13-15-22/h4-6,8-15,20H,7,16-17H2,1-3H3
InChIKeyZPJHWRIGFYRTLO-UHFFFAOYSA-N
MW434.97 g/mol
LogP6.92
Rot. Bonds8

About 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole

2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole (PubChem CID 16998981) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole
PubChem CID16998981
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC Name2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole
SMILESCc1cccc(OCCCn2c(C(C)Oc3ccc(Cl)cc3)nc3ccccc32)c1C
InChIInChI=1S/C26H27ClN2O2/c1-18-8-6-11-25(19(18)2)30-17-7-16-29-24-10-5-4-9-23(24)28-26(29)20(3)31-22-14-12-21(27)13-15-22/h4-6,8-15,20H,7,16-17H2,1-3H3
InChIKeyZPJHWRIGFYRTLO-UHFFFAOYSA-N
XLogP6.92
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 56.92
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-[1-(4-chlorophenoxy)ethyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole
CID 16999005
2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16998999
2-[1-(4-chlorophenoxy)ethyl]-1-[2-(2-chlorophenoxy)ethyl]benzimidazole
CID 16998965
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16999148
2-[1-(4-chlorophenoxy)ethyl]-1-(2-ethoxyethyl)benzimidazole
CID 16999033
1-[3-(2,3-dimethylphenoxy)propyl]-2-methylbenzimidazole
CID 16995230
2-[1-(4-chlorophenoxy)ethyl]-1-[2-(3-methoxyphenoxy)ethyl]benzimidazole
CID 16998977
2-[(4-chlorophenyl)methyl]-1-[4-(2,3-dimethylphenoxy)butyl]benzimidazole
CID 16995841
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole
CID 16999141
[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995160
1-[4-(2,3-dimethylphenoxy)butyl]-2-[1-(4-methylpiperazin-1-yl)ethyl]benzimidazole
CID 18885216
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole
CID 16999140

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole (CID 16998981) is 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole is Cc1cccc(OCCCn2c(C(C)Oc3ccc(Cl)cc3)nc3ccccc32)c1C.
What is the InChIKey of 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole?
The InChIKey is ZPJHWRIGFYRTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c1-18-8-6-11-25(19(18)2)30-17-7-16-29-24-10-5-4-9-23(24)28-26(29)20(3)31-22-14-12-21(27)13-15-22/h4-6,8-15,20H,7,16-17H2,1-3H3.
What are the key properties of 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole?
2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole has a molecular weight of 434.97 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 16998981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).