diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate

C19H26O4Si — CID 57409375

IUPACdiethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1C#C[Si](C)(C)C)C(=O)OCC
InChIInChI=1S/C19H26O4Si/c1-6-22-18(20)17(19(21)23-7-2)14-16-11-9-8-10-15(16)12-13-24(3,4)5/h8-11,17H,6-7,14H2,1-5H3
InChIKeyNSLHMFWJYUBFEZ-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.20
Rot. Bonds6

About diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate

diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate (PubChem CID 57409375) has the molecular formula C19H26O4Si and a molecular weight of 346.50 g/mol. Its IUPAC name is diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate
PubChem CID57409375
Molecular FormulaC19H26O4Si
Molecular Weight346.50 g/mol
Exact Mass346.16
IUPAC Namediethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1C#C[Si](C)(C)C)C(=O)OCC
InChIInChI=1S/C19H26O4Si/c1-6-22-18(20)17(19(21)23-7-2)14-16-11-9-8-10-15(16)12-13-24(3,4)5/h8-11,17H,6-7,14H2,1-5H3
InChIKeyNSLHMFWJYUBFEZ-UHFFFAOYSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate
CID 102469716
diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate
CID 102380718
methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate
CID 12027456
ethyl 2-[2-(2-trimethylsilylethynyl)phenoxy]acetate
CID 57415176
diethyl 2-[(2-nitrosophenyl)methyl]propanedioate
CID 88989270
3-amino-3-[2-(2-trimethylsilylethynyl)phenyl]propanamide
CID 170876009
2-[2-(2-trimethylsilylethynyl)phenyl]butanamide
CID 86712268
diethyl 2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 11460565
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate
CID 14009054
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 86133997
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate (CID 57409375) is diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate is CCOC(=O)C(Cc1ccccc1C#C[Si](C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate?
The InChIKey is NSLHMFWJYUBFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4Si/c1-6-22-18(20)17(19(21)23-7-2)14-16-11-9-8-10-15(16)12-13-24(3,4)5/h8-11,17H,6-7,14H2,1-5H3.
What are the key properties of diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate?
diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate has a molecular weight of 346.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 57409375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).