2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate

C29H42NO8PSi — CID 140571385

About 2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate

2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate (PubChem CID 140571385) has the molecular formula C29H42NO8PSi and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate
• PubChem CID: 140571385
• Molecular Formula: C29H42NO8PSi
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.24
• IUPAC Name: 2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate
• SMILES: COc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=C(C)CN(CCOP(=O)(O)O)Cc1ccccc1)C(=O)OC2
• InChI: InChI=1S/C29H42NO8PSi/c1-21(18-30(14-15-38-39(32,33)34)19-23-10-8-7-9-11-23)12-13-24-27(35-3)22(2)25-20-37-29(31)26(25)28(24)36-16-17-40(4,5)6/h7-12H,13-20H2,1-6H3,(H2,32,33,34)
• InChIKey: KAKYOPHBSNVBGG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 114.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate?

The IUPAC name of 2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate (CID 140571385) is 2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate is COc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=C(C)CN(CCOP(=O)(O)O)Cc1ccccc1)C(=O)OC2.

What is the InChIKey of 2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate?

The InChIKey is KAKYOPHBSNVBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42NO8PSi/c1-21(18-30(14-15-38-39(32,33)34)19-23-10-8-7-9-11-23)12-13-24-27(35-3)22(2)25-20-37-29(31)26(25)28(24)36-16-17-40(4,5)6/h7-12H,13-20H2,1-6H3,(H2,32,33,34).

What are the key properties of 2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate?

2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate has a molecular weight of 591.71 g/mol, XLogP of 5.49, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 140571385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).