3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile

C25H31NO2Si — CID 171719158

IUPAC3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile
SMILESCC(C)(C)[Si](OC1CCC(C(=O)CC#N)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO2Si/c1-25(2,3)29(22-10-6-4-7-11-22,23-12-8-5-9-13-23)28-21-16-14-20(15-17-21)24(27)18-19-26/h4-13,20-21H,14-18H2,1-3H3
InChIKeyWAUFPIKVTSLQKM-UHFFFAOYSA-N
MW405.61 g/mol
LogP4.60
Rot. Bonds6

About 3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile

3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile (PubChem CID 171719158) has the molecular formula C25H31NO2Si and a molecular weight of 405.61 g/mol. Its IUPAC name is 3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile
PubChem CID171719158
Molecular FormulaC25H31NO2Si
Molecular Weight405.61 g/mol
Exact Mass405.21
IUPAC Name3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile
SMILESCC(C)(C)[Si](OC1CCC(C(=O)CC#N)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO2Si/c1-25(2,3)29(22-10-6-4-7-11-22,23-12-8-5-9-13-23)28-21-16-14-20(15-17-21)24(27)18-19-26/h4-13,20-21H,14-18H2,1-3H3
InChIKeyWAUFPIKVTSLQKM-UHFFFAOYSA-N
XLogP4.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloroethanone
CID 88611275
propan-2-yl 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
CID 71016910
4-[tert-butyl(diphenyl)silyl]oxy-N-methoxy-N-methylcyclohexane-1-carboxamide
CID 89407420
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
methyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-cyanopiperidine-1-carboxylate
CID 101209477
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 70976300
(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-diamine
CID 177070919
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251

Frequently Asked Questions

What is the IUPAC name of 3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile (CID 171719158) is 3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile is CC(C)(C)[Si](OC1CCC(C(=O)CC#N)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile?
The InChIKey is WAUFPIKVTSLQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2Si/c1-25(2,3)29(22-10-6-4-7-11-22,23-12-8-5-9-13-23)28-21-16-14-20(15-17-21)24(27)18-19-26/h4-13,20-21H,14-18H2,1-3H3.
What are the key properties of 3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile?
3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile has a molecular weight of 405.61 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-3-oxopropanenitrile is sourced from PubChem (CID 171719158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).