trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

C23H25FO3SSi — CID 5366714

About trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 5366714) has the molecular formula C23H25FO3SSi and a molecular weight of 428.60 g/mol. Its IUPAC name is trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

• Compound Name: trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
• PubChem CID: 5366714
• Molecular Formula: C23H25FO3SSi
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.13
• IUPAC Name: trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
• SMILES: CC1=C(CC(=O)O[Si](C)(C)C)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
• InChI: InChI=1S/C23H25FO3SSi/c1-15-20(12-16-6-9-18(10-7-16)28(2)26)19-11-8-17(24)13-22(19)21(15)14-23(25)27-29(3,4)5/h6-13H,14H2,1-5H3/b20-12-
• InChIKey: OKHGJDWRAXQETR-NDENLUEZSA-N
• XLogP: 5.66
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

The IUPAC name of trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 5366714) is trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

What is the SMILES notation for trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

The canonical SMILES for trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is CC1=C(CC(=O)O[Si](C)(C)C)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.

What is the InChIKey of trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

The InChIKey is OKHGJDWRAXQETR-NDENLUEZSA-N. The full InChI is InChI=1S/C23H25FO3SSi/c1-15-20(12-16-6-9-18(10-7-16)28(2)26)19-11-8-17(24)13-22(19)21(15)14-23(25)27-29(3,4)5/h6-13H,14H2,1-5H3/b20-12-.

What are the key properties of trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 428.60 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 5366714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).