methyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate

C35H46N2O6SSi — CID 139654220

IUPACmethyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate
SMILESCOC(=O)c1ccc(C(O)C2C(=O)C(Sc3nccn3C)=CC2(CCCCOc2ccccc2)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C35H46N2O6SSi/c1-34(2,3)45(6,7)43-24-35(19-11-12-22-42-27-13-9-8-10-14-27)23-28(44-33-36-20-21-37(33)4)31(39)29(35)30(38)25-15-17-26(18-16-25)32(40)41-5/h8-10,13-18,20-21,23,29-30,38H,11-12,19,22,24H2,1-7H3
InChIKeyGQJFFNHEXODICN-UHFFFAOYSA-N
MW650.91 g/mol
LogP7.37
Rot. Bonds14

About methyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate

methyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate (PubChem CID 139654220) has the molecular formula C35H46N2O6SSi and a molecular weight of 650.91 g/mol. Its IUPAC name is methyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate
PubChem CID139654220
Molecular FormulaC35H46N2O6SSi
Molecular Weight650.91 g/mol
Exact Mass650.28
IUPAC Namemethyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate
SMILESCOC(=O)c1ccc(C(O)C2C(=O)C(Sc3nccn3C)=CC2(CCCCOc2ccccc2)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C35H46N2O6SSi/c1-34(2,3)45(6,7)43-24-35(19-11-12-22-42-27-13-9-8-10-14-27)23-28(44-33-36-20-21-37(33)4)31(39)29(35)30(38)25-15-17-26(18-16-25)32(40)41-5/h8-10,13-18,20-21,23,29-30,38H,11-12,19,22,24H2,1-7H3
InChIKeyGQJFFNHEXODICN-UHFFFAOYSA-N
XLogP7.37
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate?
The IUPAC name of methyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate (CID 139654220) is methyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate?
The canonical SMILES for methyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate is COC(=O)c1ccc(C(O)C2C(=O)C(Sc3nccn3C)=CC2(CCCCOc2ccccc2)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate?
The InChIKey is GQJFFNHEXODICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O6SSi/c1-34(2,3)45(6,7)43-24-35(19-11-12-22-42-27-13-9-8-10-14-27)23-28(44-33-36-20-21-37(33)4)31(39)29(35)30(38)25-15-17-26(18-16-25)32(40)41-5/h8-10,13-18,20-21,23,29-30,38H,11-12,19,22,24H2,1-7H3.
What are the key properties of methyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate?
methyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate has a molecular weight of 650.91 g/mol, XLogP of 7.37, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-yl]-hydroxymethyl]benzoate is sourced from PubChem (CID 139654220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).