methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate

C29H50N2O4Si — CID 66888886

IUPACmethyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate
SMILESCCCCC(CC)(CCCN1CCC(=O)N1CCc1ccc(C(=O)OC)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H50N2O4Si/c1-9-11-19-29(10-2,35-36(7,8)28(3,4)5)20-12-21-30-22-18-26(32)31(30)23-17-24-13-15-25(16-14-24)27(33)34-6/h13-16H,9-12,17-23H2,1-8H3
InChIKeyJJPAAKHAAXYCBG-UHFFFAOYSA-N
MW518.82 g/mol
LogP6.61
Rot. Bonds14

About methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate

methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate (PubChem CID 66888886) has the molecular formula C29H50N2O4Si and a molecular weight of 518.82 g/mol. Its IUPAC name is methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate
PubChem CID66888886
Molecular FormulaC29H50N2O4Si
Molecular Weight518.82 g/mol
Exact Mass518.35
IUPAC Namemethyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate
SMILESCCCCC(CC)(CCCN1CCC(=O)N1CCc1ccc(C(=O)OC)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H50N2O4Si/c1-9-11-19-29(10-2,35-36(7,8)28(3,4)5)20-12-21-30-22-18-26(32)31(30)23-17-24-13-15-25(16-14-24)27(33)34-6/h13-16H,9-12,17-23H2,1-8H3
InChIKeyJJPAAKHAAXYCBG-UHFFFAOYSA-N
XLogP6.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.82
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate
CID 59769716
methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;uranium;vanadium
CID 59769737
methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate
CID 66890428
4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
CID 66889577
methyl 4-[2-[2-[4-(1-benzothiophen-5-yl)-3-hydroxybutyl]-6-oxodiazinan-1-yl]ethyl]benzoate
CID 11539976
methyl 4-[2-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]ethyl]benzoate
CID 90026809
methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87714134
1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium)
CID 158875801
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
CID 69108955
methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate
CID 123870301

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate (CID 66888886) is methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate is CCCCC(CC)(CCCN1CCC(=O)N1CCc1ccc(C(=O)OC)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate?
The InChIKey is JJPAAKHAAXYCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O4Si/c1-9-11-19-29(10-2,35-36(7,8)28(3,4)5)20-12-21-30-22-18-26(32)31(30)23-17-24-13-15-25(16-14-24)27(33)34-6/h13-16H,9-12,17-23H2,1-8H3.
What are the key properties of methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate?
methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate has a molecular weight of 518.82 g/mol, XLogP of 6.61, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate is sourced from PubChem (CID 66888886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).