2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole

C28H31ClN2O2 — CID 16999173

IUPAC2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
SMILESCc1ccc(OCCCCn2c(C(C)Oc3ccc(Cl)c(C)c3)nc3ccccc32)c(C)c1
InChIInChI=1S/C28H31ClN2O2/c1-19-11-14-27(21(3)17-19)32-16-8-7-15-31-26-10-6-5-9-25(26)30-28(31)22(4)33-23-12-13-24(29)20(2)18-23/h5-6,9-14,17-18,22H,7-8,15-16H2,1-4H3
InChIKeySVHQDTQKHTYZKV-UHFFFAOYSA-N
MW463.02 g/mol
LogP7.61
Rot. Bonds9

About 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole

2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole (PubChem CID 16999173) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole.

Molecular Properties

Compound Name2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
PubChem CID16999173
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC Name2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
SMILESCc1ccc(OCCCCn2c(C(C)Oc3ccc(Cl)c(C)c3)nc3ccccc32)c(C)c1
InChIInChI=1S/C28H31ClN2O2/c1-19-11-14-27(21(3)17-19)32-16-8-7-15-31-26-10-6-5-9-25(26)30-28(31)22(4)33-23-12-13-24(29)20(2)18-23/h5-6,9-14,17-18,22H,7-8,15-16H2,1-4H3
InChIKeySVHQDTQKHTYZKV-UHFFFAOYSA-N
XLogP7.61
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 57.61
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-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16999148
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole
CID 16999141
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole
CID 16999140
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[(3-methylphenyl)methyl]benzimidazole
CID 16999090
1-[2-(2,4-dimethylphenoxy)ethyl]-2-propan-2-ylbenzimidazole
CID 16996509
N-[1-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16967268
2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16998999
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-cyclohexylethyl)benzimidazole
CID 16999112
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 16999069
N-[1-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methoxyacetamide
CID 16969258
1-[4-(2,4-dimethylphenoxy)butyl]-2-phenylbenzimidazole
CID 17000547
4-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]morpholine
CID 18885118

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole?
The IUPAC name of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole (CID 16999173) is 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole.
What is the SMILES notation for 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole?
The canonical SMILES for 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole is Cc1ccc(OCCCCn2c(C(C)Oc3ccc(Cl)c(C)c3)nc3ccccc32)c(C)c1.
What is the InChIKey of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole?
The InChIKey is SVHQDTQKHTYZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-19-11-14-27(21(3)17-19)32-16-8-7-15-31-26-10-6-5-9-25(26)30-28(31)22(4)33-23-12-13-24(29)20(2)18-23/h5-6,9-14,17-18,22H,7-8,15-16H2,1-4H3.
What are the key properties of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole?
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole has a molecular weight of 463.02 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole is sourced from PubChem (CID 16999173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).