4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one

C26H38N2O3SSi — CID 139654228

IUPAC4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESCn1ccnc1SC1=CC(CCCCOc2ccccc2)(CO[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C26H38N2O3SSi/c1-25(2,3)33(5,6)31-20-26(14-10-11-17-30-21-12-8-7-9-13-21)18-22(29)23(19-26)32-24-27-15-16-28(24)4/h7-9,12-13,15-16,19H,10-11,14,17-18,20H2,1-6H3
InChIKeyVBURWUJECNNQJM-UHFFFAOYSA-N
MW486.75 g/mol
LogP6.63
Rot. Bonds11

About 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one

4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one (PubChem CID 139654228) has the molecular formula C26H38N2O3SSi and a molecular weight of 486.75 g/mol. Its IUPAC name is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
PubChem CID139654228
Molecular FormulaC26H38N2O3SSi
Molecular Weight486.75 g/mol
Exact Mass486.24
IUPAC Name4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESCn1ccnc1SC1=CC(CCCCOc2ccccc2)(CO[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C26H38N2O3SSi/c1-25(2,3)33(5,6)31-20-26(14-10-11-17-30-21-12-8-7-9-13-21)18-22(29)23(19-26)32-24-27-15-16-28(24)4/h7-9,12-13,15-16,19H,10-11,14,17-18,20H2,1-6H3
InChIKeyVBURWUJECNNQJM-UHFFFAOYSA-N
XLogP6.63
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The IUPAC name of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one (CID 139654228) is 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one.
What is the SMILES notation for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The canonical SMILES for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one is Cn1ccnc1SC1=CC(CCCCOc2ccccc2)(CO[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The InChIKey is VBURWUJECNNQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3SSi/c1-25(2,3)33(5,6)31-20-26(14-10-11-17-30-21-12-8-7-9-13-21)18-22(29)23(19-26)32-24-27-15-16-28(24)4/h7-9,12-13,15-16,19H,10-11,14,17-18,20H2,1-6H3.
What are the key properties of 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one has a molecular weight of 486.75 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one is sourced from PubChem (CID 139654228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).