2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole

C28H31ClN2O2 — CID 16999148

IUPAC2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
SMILESCc1cc(OC(C)c2nc3ccccc3n2CCCOc2ccccc2C(C)C)ccc1Cl
InChIInChI=1S/C28H31ClN2O2/c1-19(2)23-10-5-8-13-27(23)32-17-9-16-31-26-12-7-6-11-25(26)30-28(31)21(4)33-22-14-15-24(29)20(3)18-22/h5-8,10-15,18-19,21H,9,16-17H2,1-4H3
InChIKeyKWZOCMRDUGODGJ-UHFFFAOYSA-N
MW463.02 g/mol
LogP7.73
Rot. Bonds9

About 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole

2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole (PubChem CID 16999148) 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-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
PubChem CID16999148
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC Name2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
SMILESCc1cc(OC(C)c2nc3ccccc3n2CCCOc2ccccc2C(C)C)ccc1Cl
InChIInChI=1S/C28H31ClN2O2/c1-19(2)23-10-5-8-13-27(23)32-17-9-16-31-26-12-7-6-11-25(26)30-28(31)21(4)33-22-14-15-24(29)20(3)18-22/h5-8,10-15,18-19,21H,9,16-17H2,1-4H3
InChIKeyKWZOCMRDUGODGJ-UHFFFAOYSA-N
XLogP7.73
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 ≤ 57.73
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-phenoxypropyl)benzimidazole
CID 16999141
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
CID 16999173
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole
CID 16999140
2-[1-(4-chlorophenoxy)ethyl]-1-[3-(2,3-dimethylphenoxy)propyl]benzimidazole
CID 16998981
2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16998999
2-[1-(4-chlorophenoxy)ethyl]-1-(3-naphthalen-1-yloxypropyl)benzimidazole
CID 16999005
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
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole
CID 16996543
2-benzhydryl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16987294
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[(3-methylphenyl)methyl]benzimidazole
CID 16999090
N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972594

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole (CID 16999148) is 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole is Cc1cc(OC(C)c2nc3ccccc3n2CCCOc2ccccc2C(C)C)ccc1Cl.
What is the InChIKey of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole?
The InChIKey is KWZOCMRDUGODGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-19(2)23-10-5-8-13-27(23)32-17-9-16-31-26-12-7-6-11-25(26)30-28(31)21(4)33-22-14-15-24(29)20(3)18-22/h5-8,10-15,18-19,21H,9,16-17H2,1-4H3.
What are the key properties of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole?
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole has a molecular weight of 463.02 g/mol, XLogP of 7.73, 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-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 16999148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).