2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole

C20H23BrN2O2 — CID 19224134

IUPAC2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole
SMILESCCCCCCOc1c(Br)cc(-c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C20H23BrN2O2/c1-3-4-5-8-11-25-19-15(21)12-14(13-18(19)24-2)20-22-16-9-6-7-10-17(16)23-20/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3,(H,22,23)
InChIKeyKPQVINMUDKYVMM-UHFFFAOYSA-N
MW403.32 g/mol
LogP5.96
Rot. Bonds8

About 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole

2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole (PubChem CID 19224134) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole
PubChem CID19224134
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole
SMILESCCCCCCOc1c(Br)cc(-c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C20H23BrN2O2/c1-3-4-5-8-11-25-19-15(21)12-14(13-18(19)24-2)20-22-16-9-6-7-10-17(16)23-20/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3,(H,22,23)
InChIKeyKPQVINMUDKYVMM-UHFFFAOYSA-N
XLogP5.96
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.32
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-4-butoxy-5-methoxyphenyl)-6-methyl-1H-benzimidazole
CID 19224673
2-(4-hexoxy-3-methoxyphenyl)-1H-benzimidazole
CID 19224099
methyl 2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetate
CID 168555121
2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetamide
CID 168555021
[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate
CID 168554773
2-(2-hexoxy-3-methoxyphenyl)-1H-benzimidazole
CID 168553618
2-(4-methoxy-3-propoxyphenyl)-1H-benzimidazole
CID 110539403
2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1H-benzimidazole
CID 110535118
2-(3-bromo-5-chloro-4-ethoxyphenyl)-1H-benzimidazole
CID 168554522
2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole
CID 168553650
2-(3-fluoro-4,5-dimethoxyphenyl)-1H-benzimidazole
CID 168555207
2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 167970291

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole?
The IUPAC name of 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole (CID 19224134) is 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole is CCCCCCOc1c(Br)cc(-c2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole?
The InChIKey is KPQVINMUDKYVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-3-4-5-8-11-25-19-15(21)12-14(13-18(19)24-2)20-22-16-9-6-7-10-17(16)23-20/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3,(H,22,23).
What are the key properties of 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole?
2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole has a molecular weight of 403.32 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 19224134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).