3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile

C27H42NO7PSi — CID 87927493

About 3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile

3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile (PubChem CID 87927493) has the molecular formula C27H42NO7PSi and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile.

Molecular Properties

• Compound Name: 3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile
• PubChem CID: 87927493
• Molecular Formula: C27H42NO7PSi
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.25
• IUPAC Name: 3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile
• SMILES: CCOP(=O)(OCC)C(=CCc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)C(C#N)C(C)C
• InChI: InChI=1S/C27H42NO7PSi/c1-10-34-36(30,35-11-2)23(21(16-28)18(3)4)13-12-20-25(31-6)19(5)22-17-33-27(29)24(22)26(20)32-14-15-37(7,8)9/h13,18,21H,10-12,14-15,17H2,1-9H3
• InChIKey: ZDBIISIOVGCAQP-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 104.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile?

The IUPAC name of 3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile (CID 87927493) is 3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile.

What is the SMILES notation for 3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile?

The canonical SMILES for 3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile is CCOP(=O)(OCC)C(=CCc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)C(C#N)C(C)C.

What is the InChIKey of 3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile?

The InChIKey is ZDBIISIOVGCAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42NO7PSi/c1-10-34-36(30,35-11-2)23(21(16-28)18(3)4)13-12-20-25(31-6)19(5)22-17-33-27(29)24(22)26(20)32-14-15-37(7,8)9/h13,18,21H,10-12,14-15,17H2,1-9H3.

What are the key properties of 3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile?

3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile has a molecular weight of 551.69 g/mol, XLogP of 6.88, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile is sourced from PubChem (CID 87927493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).