2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone

C27H28N2O — CID 84571634

IUPAC2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2c(-c3ccc(C(C)(C)C)cc3)nc3ccccc32)cc1C
InChIInChI=1S/C27H28N2O/c1-18-10-11-21(16-19(18)2)25(30)17-29-24-9-7-6-8-23(24)28-26(29)20-12-14-22(15-13-20)27(3,4)5/h6-16H,17H2,1-5H3
InChIKeyLQMGTKHPOFAAJO-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.50
Rot. Bonds4

About 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone

2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone (PubChem CID 84571634) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
PubChem CID84571634
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2c(-c3ccc(C(C)(C)C)cc3)nc3ccccc32)cc1C
InChIInChI=1S/C27H28N2O/c1-18-10-11-21(16-19(18)2)25(30)17-29-24-9-7-6-8-23(24)28-26(29)20-12-14-22(15-13-20)27(3,4)5/h6-16H,17H2,1-5H3
InChIKeyLQMGTKHPOFAAJO-UHFFFAOYSA-N
XLogP6.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.50
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
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(1H-indol-3-yl)ethanone
CID 84571615
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
1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one
CID 84571654
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]ethanol
CID 82149276
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-(2-methylpropyl)acetamide
CID 84571354
[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl acetate
CID 146365673
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-(4-chlorophenyl)acetamide
CID 84572790
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-(3-chlorophenyl)acetamide
CID 84571223
ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate
CID 84571450

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone (CID 84571634) is 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)Cn2c(-c3ccc(C(C)(C)C)cc3)nc3ccccc32)cc1C.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone?
The InChIKey is LQMGTKHPOFAAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-18-10-11-21(16-19(18)2)25(30)17-29-24-9-7-6-8-23(24)28-26(29)20-12-14-22(15-13-20)27(3,4)5/h6-16H,17H2,1-5H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone?
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone has a molecular weight of 396.53 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 84571634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).