[4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate

C22H31NO2Si — CID 123376885

IUPAC[4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate
SMILESCCC[SiH]1CCC(C2CCC(OC(=O)c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C22H31NO2Si/c1-2-13-26-14-11-19(12-15-26)18-7-9-21(10-8-18)25-22(24)20-5-3-17(16-23)4-6-20/h3-6,18-19,21,26H,2,7-15H2,1H3
InChIKeyKRBYYTLELXAWLI-UHFFFAOYSA-N
MW369.58 g/mol
LogP5.32
Rot. Bonds5

About [4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate

[4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate (PubChem CID 123376885) has the molecular formula C22H31NO2Si and a molecular weight of 369.58 g/mol. Its IUPAC name is [4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate
PubChem CID123376885
Molecular FormulaC22H31NO2Si
Molecular Weight369.58 g/mol
Exact Mass369.21
IUPAC Name[4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate
SMILESCCC[SiH]1CCC(C2CCC(OC(=O)c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C22H31NO2Si/c1-2-13-26-14-11-19(12-15-26)18-7-9-21(10-8-18)25-22(24)20-5-3-17(16-23)4-6-20/h3-6,18-19,21,26H,2,7-15H2,1H3
InChIKeyKRBYYTLELXAWLI-UHFFFAOYSA-N
XLogP5.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate with MolForge

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Related Compounds

[(2R,4aR,6R,8aS)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317887
[4-[1-(3-methylbutyl)silinan-4-yl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 123910235
[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317883
[4-[1-(3-chloropropyl)silinan-4-yl]cyclohexyl] 4-(fluoromethoxy)benzoate
CID 173330164
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
CID 70377044
[4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate
CID 19612930
[(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate
CID 101265205
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
(1-methylpiperidin-3-yl) 4-cyanobenzoate
CID 4171248
[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate
CID 19847031
[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate
CID 19846955

Frequently Asked Questions

What is the IUPAC name of [4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate?
The IUPAC name of [4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate (CID 123376885) is [4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate.
What is the SMILES notation for [4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate?
The canonical SMILES for [4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate is CCC[SiH]1CCC(C2CCC(OC(=O)c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of [4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate?
The InChIKey is KRBYYTLELXAWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2Si/c1-2-13-26-14-11-19(12-15-26)18-7-9-21(10-8-18)25-22(24)20-5-3-17(16-23)4-6-20/h3-6,18-19,21,26H,2,7-15H2,1H3.
What are the key properties of [4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate?
[4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate has a molecular weight of 369.58 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-propylsilinan-4-yl)cyclohexyl] 4-cyanobenzoate is sourced from PubChem (CID 123376885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).