ethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate

C18H27NO5Si — CID 101047421

IUPACethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate
SMILESCCOC(=O)c1ccc(C#N)cc1CC[Si](OCC)(OCC)OCC
InChIInChI=1S/C18H27NO5Si/c1-5-21-18(20)17-10-9-15(14-19)13-16(17)11-12-25(22-6-2,23-7-3)24-8-4/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyJTLHALFJSNTHOT-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.33
Rot. Bonds11

About ethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate

ethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate (PubChem CID 101047421) has the molecular formula C18H27NO5Si and a molecular weight of 365.50 g/mol. Its IUPAC name is ethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate
PubChem CID101047421
Molecular FormulaC18H27NO5Si
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Nameethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate
SMILESCCOC(=O)c1ccc(C#N)cc1CC[Si](OCC)(OCC)OCC
InChIInChI=1S/C18H27NO5Si/c1-5-21-18(20)17-10-9-15(14-19)13-16(17)11-12-25(22-6-2,23-7-3)24-8-4/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyJTLHALFJSNTHOT-UHFFFAOYSA-N
XLogP3.33
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate
CID 134645141
5-methyl-2-(2-triethoxysilylethyl)benzonitrile
CID 100939024
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 5-cyano-2-methylpyridine-3-carboxylate
CID 14898892
ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate
CID 134650580
ethyl 4-hydroxy-2-propylbenzoate
CID 66937592
ethyl 2-(4-cyano-2-methoxyphenoxy)pyridine-3-carboxylate
CID 47082860
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate?
The IUPAC name of ethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate (CID 101047421) is ethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate.
What is the SMILES notation for ethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate?
The canonical SMILES for ethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate is CCOC(=O)c1ccc(C#N)cc1CC[Si](OCC)(OCC)OCC.
What is the InChIKey of ethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate?
The InChIKey is JTLHALFJSNTHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5Si/c1-5-21-18(20)17-10-9-15(14-19)13-16(17)11-12-25(22-6-2,23-7-3)24-8-4/h9-10,13H,5-8,11-12H2,1-4H3.
What are the key properties of ethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate?
ethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate has a molecular weight of 365.50 g/mol, XLogP of 3.33, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate is sourced from PubChem (CID 101047421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).