2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate

C27H45NO6SSi2 — CID 10370735

About 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate

2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate (PubChem CID 10370735) has the molecular formula C27H45NO6SSi2 and a molecular weight of 567.90 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate
• PubChem CID: 10370735
• Molecular Formula: C27H45NO6SSi2
• Molecular Weight: 567.90 g/mol
• Exact Mass: 567.25
• IUPAC Name: 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate
• SMILES: CC(=O)/C(=C/c1cccc([N+](=O)[O-])c1SCCCCCO[Si](C)(C)C(C)(C)C)C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C27H45NO6SSi2/c1-21(29)23(26(30)33-17-19-36(5,6)7)20-22-14-13-15-24(28(31)32)25(22)35-18-12-10-11-16-34-37(8,9)27(2,3)4/h13-15,20H,10-12,16-19H2,1-9H3/b23-20-
• InChIKey: RZZOCLHPZHDHED-ATJXCDBQSA-N
• XLogP: 7.73
• TPSA: 95.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.90
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate?

The IUPAC name of 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate (CID 10370735) is 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate.

What is the SMILES notation for 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate?

The canonical SMILES for 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate is CC(=O)/C(=C/c1cccc([N+](=O)[O-])c1SCCCCCO[Si](C)(C)C(C)(C)C)C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate?

The InChIKey is RZZOCLHPZHDHED-ATJXCDBQSA-N. The full InChI is InChI=1S/C27H45NO6SSi2/c1-21(29)23(26(30)33-17-19-36(5,6)7)20-22-14-13-15-24(28(31)32)25(22)35-18-12-10-11-16-34-37(8,9)27(2,3)4/h13-15,20H,10-12,16-19H2,1-9H3/b23-20-.

What are the key properties of 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate?

2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate has a molecular weight of 567.90 g/mol, XLogP of 7.73, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (2Z)-2-[[2-[5-[tert-butyl(dimethyl)silyl]oxypentylsulfanyl]-3-nitrophenyl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 10370735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).