(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile

C21H23NO2Si — CID 134889501

IUPAC(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile
SMILESCC(C)(C)[Si](OC/C=C(\C#N)C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO2Si/c1-21(2,3)25(19-10-6-4-7-11-19,20-12-8-5-9-13-20)24-15-14-18(16-22)17-23/h4-14,17H,15H2,1-3H3/b18-14+
InChIKeyCBRIFSTXZGIASD-NBVRZTHBSA-N
MW349.51 g/mol
LogP3.21
Rot. Bonds6

About (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile

(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile (PubChem CID 134889501) has the molecular formula C21H23NO2Si and a molecular weight of 349.51 g/mol. Its IUPAC name is (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile
PubChem CID134889501
Molecular FormulaC21H23NO2Si
Molecular Weight349.51 g/mol
Exact Mass349.15
IUPAC Name(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile
SMILESCC(C)(C)[Si](OC/C=C(\C#N)C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO2Si/c1-21(2,3)25(19-10-6-4-7-11-19,20-12-8-5-9-13-20)24-15-14-18(16-22)17-23/h4-14,17H,15H2,1-3H3/b18-14+
InChIKeyCBRIFSTXZGIASD-NBVRZTHBSA-N
XLogP3.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-en-1-ol
CID 66982894
(E)-4-[tert-butyl(diphenyl)silyl]oxybut-2-enal
CID 10860332
(E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile
CID 10993491
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036
(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enal
CID 11089492
(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one
CID 15942434
(5Z)-3-bromo-5-[(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylbut-2-enylidene]furan-2-one
CID 71682556
(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-2-en-1-ol
CID 46192380
tert-butyl-[(2E,6E,10Z)-3-ethyl-7,11-dimethyltrideca-2,6,10-trienoxy]-diphenylsilane
CID 10624878
(2E)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-ol
CID 25068244
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
tert-butyl N-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enyl]carbamate
CID 66982746

Frequently Asked Questions

What is the IUPAC name of (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile?
The IUPAC name of (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile (CID 134889501) is (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile.
What is the SMILES notation for (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile?
The canonical SMILES for (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile is CC(C)(C)[Si](OC/C=C(\C#N)C=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile?
The InChIKey is CBRIFSTXZGIASD-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H23NO2Si/c1-21(2,3)25(19-10-6-4-7-11-19,20-12-8-5-9-13-20)24-15-14-18(16-22)17-23/h4-14,17H,15H2,1-3H3/b18-14+.
What are the key properties of (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile?
(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile has a molecular weight of 349.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile is sourced from PubChem (CID 134889501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).