1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one

C26H25BrN2O — CID 84571654

IUPAC1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2CCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H25BrN2O/c1-26(2,3)20-12-8-19(9-13-20)25-28-22-6-4-5-7-23(22)29(25)17-16-24(30)18-10-14-21(27)15-11-18/h4-15H,16-17H2,1-3H3
InChIKeyDRZNEOCTAIDDLU-UHFFFAOYSA-N
MW461.40 g/mol
LogP7.04
Rot. Bonds5

About 1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one

1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one (PubChem CID 84571654) has the molecular formula C26H25BrN2O and a molecular weight of 461.40 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one
PubChem CID84571654
Molecular FormulaC26H25BrN2O
Molecular Weight461.40 g/mol
Exact Mass460.12
IUPAC Name1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2CCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H25BrN2O/c1-26(2,3)20-12-8-19(9-13-20)25-28-22-6-4-5-7-23(22)29(25)17-16-24(30)18-10-14-21(27)15-11-18/h4-15H,16-17H2,1-3H3
InChIKeyDRZNEOCTAIDDLU-UHFFFAOYSA-N
XLogP7.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 84571531
ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate
CID 84571450
4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
CID 141483240
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]ethanol
CID 82149276
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
CID 84571634
2-(4-bromophenyl)-1-pentylbenzimidazole
CID 17001128
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
2-(4-bromophenyl)-1-decylbenzimidazole
CID 17001133
2-(4-bromophenyl)-1-undecylbenzimidazole
CID 17001134
[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl acetate
CID 146365673
4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid
CID 84572954
N-(4-tert-butylphenyl)-2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetamide
CID 84571294

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one (CID 84571654) is 1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one is CC(C)(C)c1ccc(-c2nc3ccccc3n2CCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one?
The InChIKey is DRZNEOCTAIDDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O/c1-26(2,3)20-12-8-19(9-13-20)25-28-22-6-4-5-7-23(22)29(25)17-16-24(30)18-10-14-21(27)15-11-18/h4-15H,16-17H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one?
1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one has a molecular weight of 461.40 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one is sourced from PubChem (CID 84571654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).