2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole

C26H27BrN2O — CID 17001214

IUPAC2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole
SMILESCCC(C)c1ccc(OCCCn2c(-c3ccc(Br)cc3)nc3ccccc32)cc1
InChIInChI=1S/C26H27BrN2O/c1-3-19(2)20-11-15-23(16-12-20)30-18-6-17-29-25-8-5-4-7-24(25)28-26(29)21-9-13-22(27)14-10-21/h4-5,7-16,19H,3,6,17-18H2,1-2H3
InChIKeyLZCJQDGVHGBGPA-UHFFFAOYSA-N
MW463.42 g/mol
LogP7.45
Rot. Bonds8

About 2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole

2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole (PubChem CID 17001214) has the molecular formula C26H27BrN2O and a molecular weight of 463.42 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole
PubChem CID17001214
Molecular FormulaC26H27BrN2O
Molecular Weight463.42 g/mol
Exact Mass462.13
IUPAC Name2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole
SMILESCCC(C)c1ccc(OCCCn2c(-c3ccc(Br)cc3)nc3ccccc32)cc1
InChIInChI=1S/C26H27BrN2O/c1-3-19(2)20-11-15-23(16-12-20)30-18-6-17-29-25-8-5-4-7-24(25)28-26(29)21-9-13-22(27)14-10-21/h4-5,7-16,19H,3,6,17-18H2,1-2H3
InChIKeyLZCJQDGVHGBGPA-UHFFFAOYSA-N
XLogP7.45
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 17000955
2-(4-bromophenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001216
2-(4-bromophenyl)-1-[2-(4-ethylphenoxy)ethyl]benzimidazole
CID 17001185
2-(4-bromophenyl)-1-pentylbenzimidazole
CID 17001128
1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997767
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole
CID 16987795
2-(4-bromophenyl)-1-decylbenzimidazole
CID 17001133
2-(4-bromophenyl)-1-undecylbenzimidazole
CID 17001134
1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole
CID 16998217
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole
CID 16996938
1-[3-(4-butan-2-ylphenoxy)propyl]-2-cyclohexylbenzimidazole
CID 16996626
4-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009209

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole (CID 17001214) is 2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole is CCC(C)c1ccc(OCCCn2c(-c3ccc(Br)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole?
The InChIKey is LZCJQDGVHGBGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O/c1-3-19(2)20-11-15-23(16-12-20)30-18-6-17-29-25-8-5-4-7-24(25)28-26(29)21-9-13-22(27)14-10-21/h4-5,7-16,19H,3,6,17-18H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole?
2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole has a molecular weight of 463.42 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 17001214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).