2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile

C17H27NO4Si — CID 11759533

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(OC)c(C(C#N)O[Si](C)(C)C(C)(C)C)cc1OC
InChIInChI=1S/C17H27NO4Si/c1-17(2,3)23(7,8)22-16(11-18)12-9-14(20-5)15(21-6)10-13(12)19-4/h9-10,16H,1-8H3
InChIKeyUBCOWCNBXYAYEB-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.30
Rot. Bonds6

About 2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile

2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile (PubChem CID 11759533) has the molecular formula C17H27NO4Si and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile
PubChem CID11759533
Molecular FormulaC17H27NO4Si
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(OC)c(C(C#N)O[Si](C)(C)C(C)(C)C)cc1OC
InChIInChI=1S/C17H27NO4Si/c1-17(2,3)23(7,8)22-16(11-18)12-9-14(20-5)15(21-6)10-13(12)19-4/h9-10,16H,1-8H3
InChIKeyUBCOWCNBXYAYEB-UHFFFAOYSA-N
XLogP4.30
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4,5-trimethoxyphenyl)-2-trimethylsilyloxyacetonitrile
CID 14566879
2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile
CID 10622163
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetonitrile
CID 11033169
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)acetonitrile
CID 10912974
2-(3,4-dimethoxyphenyl)-2-trimethylsilyloxyacetonitrile
CID 13439664
tert-butyl-[(3-methoxy-4-propan-2-ylphenyl)methoxy]-dimethylsilane
CID 174039904
(1R)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 171246095
5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-2-methoxybenzonitrile
CID 58464488
[cyano-(2,4,5-trimethoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 134097214
(1R)-1-(2,4,5-trimethoxyphenyl)ethanol
CID 163198569
1,2,4-trimethoxy-5-(1-methoxyethyl)benzene
CID 91567159
(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enenitrile
CID 11687136

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile (CID 11759533) is 2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile is COc1cc(OC)c(C(C#N)O[Si](C)(C)C(C)(C)C)cc1OC.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile?
The InChIKey is UBCOWCNBXYAYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4Si/c1-17(2,3)23(7,8)22-16(11-18)12-9-14(20-5)15(21-6)10-13(12)19-4/h9-10,16H,1-8H3.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile?
2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile has a molecular weight of 337.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-2-(2,4,5-trimethoxyphenyl)acetonitrile is sourced from PubChem (CID 11759533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).