ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate

C17H20O3Si — CID 68715444

IUPACethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(C#C[Si](C)(C)C)c2c1C
InChIInChI=1S/C17H20O3Si/c1-6-19-17(18)16-12(2)15-13(10-11-21(3,4)5)8-7-9-14(15)20-16/h7-9H,6H2,1-5H3
InChIKeyUUJPJJWYBJPVBW-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.15
Rot. Bonds2

About ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate

ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate (PubChem CID 68715444) has the molecular formula C17H20O3Si and a molecular weight of 300.43 g/mol. Its IUPAC name is ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate
PubChem CID68715444
Molecular FormulaC17H20O3Si
Molecular Weight300.43 g/mol
Exact Mass300.12
IUPAC Nameethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(C#C[Si](C)(C)C)c2c1C
InChIInChI=1S/C17H20O3Si/c1-6-19-17(18)16-12(2)15-13(10-11-21(3,4)5)8-7-9-14(15)20-16/h7-9H,6H2,1-5H3
InChIKeyUUJPJJWYBJPVBW-UHFFFAOYSA-N
XLogP4.15
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate
CID 68715077
ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate
CID 86058915
ethyl 3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-1-benzofuran-2-carboxylate
CID 68714707
ethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-benzofuran-2-carboxylate
CID 68711986
ethyl 5-fluoro-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
CID 54073356
4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 68715594
ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
CID 68655867
diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate
CID 57409375
ethyl 2-[2-(2-trimethylsilylethynyl)phenoxy]acetate
CID 57415176
ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate
CID 57004696
4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid
CID 68715631
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate
CID 68714486

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate (CID 68715444) is ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2cccc(C#C[Si](C)(C)C)c2c1C.
What is the InChIKey of ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate?
The InChIKey is UUJPJJWYBJPVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3Si/c1-6-19-17(18)16-12(2)15-13(10-11-21(3,4)5)8-7-9-14(15)20-16/h7-9H,6H2,1-5H3.
What are the key properties of ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate?
ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate has a molecular weight of 300.43 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 68715444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).