[(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate

C37H40F3N4O8PS — CID 46834228

About [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate

[(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate (PubChem CID 46834228) has the molecular formula C37H40F3N4O8PS and a molecular weight of 788.78 g/mol. Its IUPAC name is [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate.

Molecular Properties

• Compound Name: [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate
• PubChem CID: 46834228
• Molecular Formula: C37H40F3N4O8PS
• Molecular Weight: 788.78 g/mol
• Exact Mass: 788.23
• IUPAC Name: [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate
• SMILES: C=CCOP(=O)(OCC=C)OCCCC(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1
• InChI: InChI=1S/C37H40F3N4O8PS/c1-4-16-49-53(46,50-17-5-2)51-18-8-10-35(45)52-37(24-44-26-42-25-43-44,32-15-14-30(38)20-34(32)40)27(3)54-31-22-47-36(48-23-31)11-7-6-9-29-13-12-28(21-41)19-33(29)39/h4-7,9,11-15,19-20,25-27,31,36H,1-2,8,10,16-18,22-24H2,3H3/b9-6+,11-7+/t27-,31?,36?,37-/m1/s1
• InChIKey: HVICKTWOCAJWAV-NYCAKMPKSA-N
• XLogP: 7.45
• TPSA: 144.02 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.78
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate?

The IUPAC name of [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate (CID 46834228) is [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate.

What is the SMILES notation for [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate?

The canonical SMILES for [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate is C=CCOP(=O)(OCC=C)OCCCC(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1.

What is the InChIKey of [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate?

The InChIKey is HVICKTWOCAJWAV-NYCAKMPKSA-N. The full InChI is InChI=1S/C37H40F3N4O8PS/c1-4-16-49-53(46,50-17-5-2)51-18-8-10-35(45)52-37(24-44-26-42-25-43-44,32-15-14-30(38)20-34(32)40)27(3)54-31-22-47-36(48-23-31)11-7-6-9-29-13-12-28(21-41)19-33(29)39/h4-7,9,11-15,19-20,25-27,31,36H,1-2,8,10,16-18,22-24H2,3H3/b9-6+,11-7+/t27-,31?,36?,37-/m1/s1.

What are the key properties of [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate?

[(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate has a molecular weight of 788.78 g/mol, XLogP of 7.45, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-bis(prop-2-enoxy)phosphoryloxybutanoate is sourced from PubChem (CID 46834228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).