3-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid

C42H46FN2O5PSi — CID 19769496

About 3-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid

3-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid (PubChem CID 19769496) has the molecular formula C42H46FN2O5PSi and a molecular weight of 736.90 g/mol. Its IUPAC name is 3-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid.

Molecular Properties

• Compound Name: 3-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid
• PubChem CID: 19769496
• Molecular Formula: C42H46FN2O5PSi
• Molecular Weight: 736.90 g/mol
• Exact Mass: 736.29
• IUPAC Name: 3-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid
• SMILES: C=C(c1c(-c2ccc(F)cc2)nc(-c2ccccc2)nc1C(C)C)P(=O)(CC(CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC
• InChI: InChI=1S/C42H46FN2O5PSi/c1-29(2)39-38(40(31-23-25-33(43)26-24-31)45-41(44-39)32-17-11-8-12-18-32)30(3)51(48,49-7)28-34(27-37(46)47)50-52(42(4,5)6,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-26,29,34H,3,27-28H2,1-2,4-7H3,(H,46,47)
• InChIKey: JMIBNZOEOKQAHJ-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 98.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.90
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid?

The IUPAC name of 3-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid (CID 19769496) is 3-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid.

What is the SMILES notation for 3-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid?

The canonical SMILES for 3-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid is C=C(c1c(-c2ccc(F)cc2)nc(-c2ccccc2)nc1C(C)C)P(=O)(CC(CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC.

What is the InChIKey of 3-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid?

The InChIKey is JMIBNZOEOKQAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46FN2O5PSi/c1-29(2)39-38(40(31-23-25-33(43)26-24-31)45-41(44-39)32-17-11-8-12-18-32)30(3)51(48,49-7)28-34(27-37(46)47)50-52(42(4,5)6,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-26,29,34H,3,27-28H2,1-2,4-7H3,(H,46,47).

What are the key properties of 3-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid?

3-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid has a molecular weight of 736.90 g/mol, XLogP of 9.39, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tert-butyl(diphenyl)silyl]oxy-4-[1-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl-methoxyphosphoryl]butanoic acid is sourced from PubChem (CID 19769496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).