4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile

C20H26BrN3O2Si — CID 58506045

IUPAC4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile
SMILESCc1c(Br)nc(C(=O)CCc2ccc(C#N)cc2)n1COCC[Si](C)(C)C
InChIInChI=1S/C20H26BrN3O2Si/c1-15-19(21)23-20(24(15)14-26-11-12-27(2,3)4)18(25)10-9-16-5-7-17(13-22)8-6-16/h5-8H,9-12,14H2,1-4H3
InChIKeyLPJDOVNOGJEORU-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.95
Rot. Bonds9

About 4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile

4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile (PubChem CID 58506045) has the molecular formula C20H26BrN3O2Si and a molecular weight of 448.44 g/mol. Its IUPAC name is 4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile
PubChem CID58506045
Molecular FormulaC20H26BrN3O2Si
Molecular Weight448.44 g/mol
Exact Mass447.10
IUPAC Name4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile
SMILESCc1c(Br)nc(C(=O)CCc2ccc(C#N)cc2)n1COCC[Si](C)(C)C
InChIInChI=1S/C20H26BrN3O2Si/c1-15-19(21)23-20(24(15)14-26-11-12-27(2,3)4)18(25)10-9-16-5-7-17(13-22)8-6-16/h5-8H,9-12,14H2,1-4H3
InChIKeyLPJDOVNOGJEORU-UHFFFAOYSA-N
XLogP4.95
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridin-4-ylpropan-1-one
CID 58506055
4-[2-(4-cyanophenyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]benzonitrile
CID 46895438
ethyl 3-[5-methyl-2-(3-pyridin-4-ylpropanoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-7H-cyclopenta[b]pyridine-6-carboxylate
CID 58506201
4-[3-[6-chloro-4-(4-methoxyphenyl)-2-pyridinyl]-3-oxopropyl]benzonitrile
CID 161039700
4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one
CID 174780528
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
2-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile
CID 19778352
1-[5-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-1-one
CID 22477777
3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazine-4-carbonitrile
CID 172806040
3-[3-(4-methylphenyl)propanoyl]benzonitrile
CID 24725720
5-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 131747900
3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile (CID 58506045) is 4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile is Cc1c(Br)nc(C(=O)CCc2ccc(C#N)cc2)n1COCC[Si](C)(C)C.
What is the InChIKey of 4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile?
The InChIKey is LPJDOVNOGJEORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O2Si/c1-15-19(21)23-20(24(15)14-26-11-12-27(2,3)4)18(25)10-9-16-5-7-17(13-22)8-6-16/h5-8H,9-12,14H2,1-4H3.
What are the key properties of 4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile?
4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile has a molecular weight of 448.44 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 58506045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).