(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid

C41H45FNO5PSi — CID 67735723

About (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid (PubChem CID 67735723) has the molecular formula C41H45FNO5PSi and a molecular weight of 709.87 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid
• PubChem CID: 67735723
• Molecular Formula: C41H45FNO5PSi
• Molecular Weight: 709.87 g/mol
• Exact Mass: 709.28
• IUPAC Name: (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid
• SMILES: COP(=O)(/C=C/c1c(C(C)C)nc2ccccc2c1-c1ccc(F)cc1)C[C@H](CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C41H45FNO5PSi/c1-29(2)40-36(39(30-21-23-31(42)24-22-30)35-19-13-14-20-37(35)43-40)25-26-49(46,47-6)28-32(27-38(44)45)48-50(41(3,4)5,33-15-9-7-10-16-33)34-17-11-8-12-18-34/h7-26,29,32H,27-28H2,1-6H3,(H,44,45)/b26-25+/t32-,49?/m0/s1
• InChIKey: DOPVWQAEDGNHOZ-XNYNMRCFSA-N
• XLogP: 9.48
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.87
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid?

The IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid (CID 67735723) is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid.

What is the SMILES notation for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid?

The canonical SMILES for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid is COP(=O)(/C=C/c1c(C(C)C)nc2ccccc2c1-c1ccc(F)cc1)C[C@H](CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid?

The InChIKey is DOPVWQAEDGNHOZ-XNYNMRCFSA-N. The full InChI is InChI=1S/C41H45FNO5PSi/c1-29(2)40-36(39(30-21-23-31(42)24-22-30)35-19-13-14-20-37(35)43-40)25-26-49(46,47-6)28-32(27-38(44)45)48-50(41(3,4)5,33-15-9-7-10-16-33)34-17-11-8-12-18-34/h7-26,29,32H,27-28H2,1-6H3,(H,44,45)/b26-25+/t32-,49?/m0/s1.

What are the key properties of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid?

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid has a molecular weight of 709.87 g/mol, XLogP of 9.48, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-methoxyphosphoryl]butanoic acid is sourced from PubChem (CID 67735723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).