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

C26H27ClN2O2 — CID 16998999

IUPAC2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
SMILESCc1ccc(OCCCn2c(C(C)Oc3ccc(Cl)cc3)nc3ccccc32)cc1C
InChIInChI=1S/C26H27ClN2O2/c1-18-9-12-23(17-19(18)2)30-16-6-15-29-25-8-5-4-7-24(25)28-26(29)20(3)31-22-13-10-21(27)11-14-22/h4-5,7-14,17,20H,6,15-16H2,1-3H3
InChIKeyHFBMQBJGQMGSDM-UHFFFAOYSA-N
MW434.97 g/mol
LogP6.92
Rot. Bonds8

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

2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole (PubChem CID 16998999) 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-(3,4-dimethylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
PubChem CID16998999
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC Name2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
SMILESCc1ccc(OCCCn2c(C(C)Oc3ccc(Cl)cc3)nc3ccccc32)cc1C
InChIInChI=1S/C26H27ClN2O2/c1-18-9-12-23(17-19(18)2)30-16-6-15-29-25-8-5-4-7-24(25)28-26(29)20(3)31-22-13-10-21(27)11-14-22/h4-5,7-14,17,20H,6,15-16H2,1-3H3
InChIKeyHFBMQBJGQMGSDM-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-(2,3-dimethylphenoxy)propyl]benzimidazole
CID 16998981
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole
CID 16999141
2-[1-(4-chlorophenoxy)ethyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole
CID 16999005
2-[1-(4-chlorophenoxy)ethyl]-1-[2-(3-methoxyphenoxy)ethyl]benzimidazole
CID 16998977
2-[1-(4-chlorophenoxy)ethyl]-1-(2-ethoxyethyl)benzimidazole
CID 16999033
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16999148
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole
CID 16996543
2-[1-(4-chlorophenoxy)ethyl]-1-[2-(2-chlorophenoxy)ethyl]benzimidazole
CID 16998965
[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995172
N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967574
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
CID 16999173
2-[(2,4-dichlorophenoxy)methyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16997226

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole (CID 16998999) is 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole is Cc1ccc(OCCCn2c(C(C)Oc3ccc(Cl)cc3)nc3ccccc32)cc1C.
What is the InChIKey of 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole?
The InChIKey is HFBMQBJGQMGSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c1-18-9-12-23(17-19(18)2)30-16-6-15-29-25-8-5-4-7-24(25)28-26(29)20(3)31-22-13-10-21(27)11-14-22/h4-5,7-14,17,20H,6,15-16H2,1-3H3.
What are the key properties of 2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole?
2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-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-(3,4-dimethylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 16998999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).