[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium

C45H50FNO5PSi+ — CID 67735839

About [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium

[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium (PubChem CID 67735839) has the molecular formula C45H50FNO5PSi+ and a molecular weight of 762.96 g/mol. Its IUPAC name is [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium
• PubChem CID: 67735839
• Molecular Formula: C45H50FNO5PSi+
• Molecular Weight: 762.96 g/mol
• Exact Mass: 762.32
• IUPAC Name: [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium
• SMILES: CCc1c(-c2ccccc2)nc(C(C)C)c(/C=C/CO[P+](=O)C[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1-c1ccc(F)cc1
• InChI: InChI=1S/C45H49FNO5PSi/c1-7-39-42(33-25-27-35(46)28-26-33)40(43(32(2)3)47-44(39)34-18-11-8-12-19-34)24-17-29-51-53(50)31-36(30-41(48)49)52-54(45(4,5)6,37-20-13-9-14-21-37)38-22-15-10-16-23-38/h8-28,32,36H,7,29-31H2,1-6H3/p+1/b24-17+/t36-/m0/s1
• InChIKey: SYYNZSKOELUPAS-CWFFXGRGSA-O
• XLogP: 10.43
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.96
LogP ≤ 5	10.43
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 [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium?

The IUPAC name of [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium (CID 67735839) is [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium.

What is the SMILES notation for [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium?

The canonical SMILES for [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium is CCc1c(-c2ccccc2)nc(C(C)C)c(/C=C/CO[P+](=O)C[C@H](CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1-c1ccc(F)cc1.

What is the InChIKey of [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium?

The InChIKey is SYYNZSKOELUPAS-CWFFXGRGSA-O. The full InChI is InChI=1S/C45H49FNO5PSi/c1-7-39-42(33-25-27-35(46)28-26-33)40(43(32(2)3)47-44(39)34-18-11-8-12-19-34)24-17-29-51-53(50)31-36(30-41(48)49)52-54(45(4,5)6,37-20-13-9-14-21-37)38-22-15-10-16-23-38/h8-28,32,36H,7,29-31H2,1-6H3/p+1/b24-17+/t36-/m0/s1.

What are the key properties of [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium?

[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium has a molecular weight of 762.96 g/mol, XLogP of 10.43, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium is sourced from PubChem (CID 67735839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).