5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one

C28H39O5PSi — CID 58521173

About 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one

5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one (PubChem CID 58521173) has the molecular formula C28H39O5PSi and a molecular weight of 514.68 g/mol. Its IUPAC name is 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
• PubChem CID: 58521173
• Molecular Formula: C28H39O5PSi
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.23
• IUPAC Name: 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
• SMILES: CCc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(C)(=O)Oc1ccccc1)C(=O)OC2
• InChI: InChI=1S/C28H39O5PSi/c1-8-23-21(3)25-18-32-28(29)26(25)27(31-16-17-35(5,6)7)24(23)15-14-20(2)19-34(4,30)33-22-12-10-9-11-13-22/h9-14H,8,15-19H2,1-7H3/b20-14+
• InChIKey: FFVWMSLNRAUQEH-XSFVSMFZSA-N
• XLogP: 7.42
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?

The IUPAC name of 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one (CID 58521173) is 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one.

What is the SMILES notation for 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?

The canonical SMILES for 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one is CCc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(C)(=O)Oc1ccccc1)C(=O)OC2.

What is the InChIKey of 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?

The InChIKey is FFVWMSLNRAUQEH-XSFVSMFZSA-N. The full InChI is InChI=1S/C28H39O5PSi/c1-8-23-21(3)25-18-32-28(29)26(25)27(31-16-17-35(5,6)7)24(23)15-14-20(2)19-34(4,30)33-22-12-10-9-11-13-22/h9-14H,8,15-19H2,1-7H3/b20-14+.

What are the key properties of 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?

5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one has a molecular weight of 514.68 g/mol, XLogP of 7.42, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one is sourced from PubChem (CID 58521173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).