[(2R,3R)-3-[[2-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate

C35H36F3N4O8PS — CID 90756653

About [(2R,3R)-3-[[2-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate

[(2R,3R)-3-[[2-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate (PubChem CID 90756653) has the molecular formula C35H36F3N4O8PS and a molecular weight of 760.73 g/mol. Its IUPAC name is [(2R,3R)-3-[[2-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate.

Molecular Properties

• Compound Name: [(2R,3R)-3-[[2-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate
• PubChem CID: 90756653
• Molecular Formula: C35H36F3N4O8PS
• Molecular Weight: 760.73 g/mol
• Exact Mass: 760.19
• IUPAC Name: [(2R,3R)-3-[[2-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate
• SMILES: C=CCOP(=O)(OCC=C)OCC(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1
• InChI: InChI=1S/C35H36F3N4O8PS/c1-4-14-47-51(44,48-15-5-2)49-21-33(43)50-35(22-42-24-40-23-41-42,30-13-12-28(36)17-32(30)38)25(3)52-29-19-45-34(46-20-29)9-7-6-8-27-11-10-26(18-39)16-31(27)37/h4-13,16-17,23-25,29,34H,1-2,14-15,19-22H2,3H3/t25-,29?,34?,35-/m1/s1
• InChIKey: QVFGSTPIUKXNOG-BDQDGZDJSA-N
• XLogP: 6.67
• TPSA: 144.02 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.73
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate?

The IUPAC name of [(2R,3R)-3-[[2-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate (CID 90756653) is [(2R,3R)-3-[[2-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate.

What is the SMILES notation for [(2R,3R)-3-[[2-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate?

The canonical SMILES for [(2R,3R)-3-[[2-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate is C=CCOP(=O)(OCC=C)OCC(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1.

What is the InChIKey of [(2R,3R)-3-[[2-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate?

The InChIKey is QVFGSTPIUKXNOG-BDQDGZDJSA-N. The full InChI is InChI=1S/C35H36F3N4O8PS/c1-4-14-47-51(44,48-15-5-2)49-21-33(43)50-35(22-42-24-40-23-41-42,30-13-12-28(36)17-32(30)38)25(3)52-29-19-45-34(46-20-29)9-7-6-8-27-11-10-26(18-39)16-31(27)37/h4-13,16-17,23-25,29,34H,1-2,14-15,19-22H2,3H3/t25-,29?,34?,35-/m1/s1.

What are the key properties of [(2R,3R)-3-[[2-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate?

[(2R,3R)-3-[[2-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate has a molecular weight of 760.73 g/mol, XLogP of 6.67, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-[[2-[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] 2-bis(prop-2-enoxy)phosphoryloxyacetate is sourced from PubChem (CID 90756653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).