ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate

C24H39NO3Si — CID 90327239

IUPACethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate
SMILESCCOC(=O)CCCN1c2cc(CC(C)(C)[Si](C)(C)O)ccc2C(C)=CC1(C)C
InChIInChI=1S/C24H39NO3Si/c1-9-28-22(26)11-10-14-25-21-15-19(17-24(5,6)29(7,8)27)12-13-20(21)18(2)16-23(25,3)4/h12-13,15-16,27H,9-11,14,17H2,1-8H3
InChIKeyAGALELPCCTUABO-UHFFFAOYSA-N
MW417.67 g/mol
LogP5.55
Rot. Bonds8

About ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate

ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate (PubChem CID 90327239) has the molecular formula C24H39NO3Si and a molecular weight of 417.67 g/mol. Its IUPAC name is ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate
PubChem CID90327239
Molecular FormulaC24H39NO3Si
Molecular Weight417.67 g/mol
Exact Mass417.27
IUPAC Nameethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate
SMILESCCOC(=O)CCCN1c2cc(CC(C)(C)[Si](C)(C)O)ccc2C(C)=CC1(C)C
InChIInChI=1S/C24H39NO3Si/c1-9-28-22(26)11-10-14-25-21-15-19(17-24(5,6)29(7,8)27)12-13-20(21)18(2)16-23(25,3)4/h12-13,15-16,27H,9-11,14,17H2,1-8H3
InChIKeyAGALELPCCTUABO-UHFFFAOYSA-N
XLogP5.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.67
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(5,7-dimethoxy-2,2,4-trimethylquinolin-1-yl)butanoate
CID 122595730
sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride
CID 173039296
[methyl(4-oxobutanoyl)amino] 4-(6-amino-7-methoxy-2,2,4-trimethylquinolin-1-yl)butanoate
CID 167096829
2,2,4,7-tetramethyl-1-propylquinoline-6-carbaldehyde
CID 50868619
ethyl 4-[4-methyl-2,5-dioxo-4-(4-propylphenyl)imidazolidin-1-yl]butanoate
CID 56556505
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
ethyl 4-(2-methyl-1,3-dioxol-2-yl)butanoate
CID 156705209
ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 25247509
ethyl 4-[2-(fluoromethyl)benzimidazol-1-yl]butanoate
CID 155778339
ethyl 4-(1-propylbenzimidazol-2-yl)butanoate
CID 79754222
N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50869212

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate?
The IUPAC name of ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate (CID 90327239) is ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate is CCOC(=O)CCCN1c2cc(CC(C)(C)[Si](C)(C)O)ccc2C(C)=CC1(C)C.
What is the InChIKey of ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate?
The InChIKey is AGALELPCCTUABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3Si/c1-9-28-22(26)11-10-14-25-21-15-19(17-24(5,6)29(7,8)27)12-13-20(21)18(2)16-23(25,3)4/h12-13,15-16,27H,9-11,14,17H2,1-8H3.
What are the key properties of ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate?
ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate has a molecular weight of 417.67 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate is sourced from PubChem (CID 90327239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).