[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)phosphoryloxymethyl]-4-fluorobenzoate

C41H39F4N4O8PS — CID 75215418

About [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)phosphoryloxymethyl]-4-fluorobenzoate

[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)phosphoryloxymethyl]-4-fluorobenzoate (PubChem CID 75215418) has the molecular formula C41H39F4N4O8PS and a molecular weight of 854.82 g/mol. Its IUPAC name is [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)phosphoryloxymethyl]-4-fluorobenzoate.

Molecular Properties

• Compound Name: [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)phosphoryloxymethyl]-4-fluorobenzoate
• PubChem CID: 75215418
• Molecular Formula: C41H39F4N4O8PS
• Molecular Weight: 854.82 g/mol
• Exact Mass: 854.22
• IUPAC Name: [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)phosphoryloxymethyl]-4-fluorobenzoate
• SMILES: C=CCOP(=O)(OCC=C)OCc1cc(F)ccc1C(=O)OC(Cn1cncn1)(c1ccc(F)cc1F)C(C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1
• InChI: InChI=1S/C41H39F4N4O8PS/c1-4-16-54-58(51,55-17-5-2)56-22-31-19-32(42)12-14-35(31)40(50)57-41(25-49-27-47-26-48-49,36-15-13-33(43)20-38(36)45)28(3)59-34-23-52-39(53-24-34)9-7-6-8-30-11-10-29(21-46)18-37(30)44/h4-15,18-20,26-28,34,39H,1-2,16-17,22-25H2,3H3
• InChIKey: AJUBUISEUHIFKF-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 144.02 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.82
LogP ≤ 5	8.62
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 [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)phosphoryloxymethyl]-4-fluorobenzoate?

The IUPAC name of [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)phosphoryloxymethyl]-4-fluorobenzoate (CID 75215418) is [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)phosphoryloxymethyl]-4-fluorobenzoate.

What is the SMILES notation for [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)phosphoryloxymethyl]-4-fluorobenzoate?

The canonical SMILES for [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)phosphoryloxymethyl]-4-fluorobenzoate is C=CCOP(=O)(OCC=C)OCc1cc(F)ccc1C(=O)OC(Cn1cncn1)(c1ccc(F)cc1F)C(C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1.

What is the InChIKey of [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)phosphoryloxymethyl]-4-fluorobenzoate?

The InChIKey is AJUBUISEUHIFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F4N4O8PS/c1-4-16-54-58(51,55-17-5-2)56-22-31-19-32(42)12-14-35(31)40(50)57-41(25-49-27-47-26-48-49,36-15-13-33(43)20-38(36)45)28(3)59-34-23-52-39(53-24-34)9-7-6-8-30-11-10-29(21-46)18-37(30)44/h4-15,18-20,26-28,34,39H,1-2,16-17,22-25H2,3H3.

What are the key properties of [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)phosphoryloxymethyl]-4-fluorobenzoate?

[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)phosphoryloxymethyl]-4-fluorobenzoate has a molecular weight of 854.82 g/mol, XLogP of 8.62, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [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)phosphoryloxymethyl]-4-fluorobenzoate is sourced from PubChem (CID 75215418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).