[(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)phosphoryloxymethyl]-6-fluorobenzoate

C41H39F4N4O8PS — CID 91353103

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)phosphoryloxymethyl]-6-fluorobenzoate

[(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)phosphoryloxymethyl]-6-fluorobenzoate (PubChem CID 91353103) has the molecular formula C41H39F4N4O8PS and a molecular weight of 854.82 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)phosphoryloxymethyl]-6-fluorobenzoate.

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)phosphoryloxymethyl]-6-fluorobenzoate
• PubChem CID: 91353103
• Molecular Formula: C41H39F4N4O8PS
• Molecular Weight: 854.82 g/mol
• Exact Mass: 854.22
• 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)phosphoryloxymethyl]-6-fluorobenzoate
• SMILES: C=CCOP(=O)(OCC=C)OCc1cccc(F)c1C(=O)O[C@@](Cn1cncn1)(c1ccc(F)cc1F)[C@@H](C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1
• InChI: InChI=1S/C41H39F4N4O8PS/c1-4-17-54-58(51,55-18-5-2)56-22-31-10-8-11-35(43)39(31)40(50)57-41(25-49-27-47-26-48-49,34-16-15-32(42)20-37(34)45)28(3)59-33-23-52-38(53-24-33)12-7-6-9-30-14-13-29(21-46)19-36(30)44/h4-16,19-20,26-28,33,38H,1-2,17-18,22-25H2,3H3/t28-,33?,38?,41-/m1/s1
• InChIKey: QMIPWFFCNFNIJY-WGXTUUCMSA-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 [(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)phosphoryloxymethyl]-6-fluorobenzoate?

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)phosphoryloxymethyl]-6-fluorobenzoate (CID 91353103) 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)phosphoryloxymethyl]-6-fluorobenzoate.

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)phosphoryloxymethyl]-6-fluorobenzoate?

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)phosphoryloxymethyl]-6-fluorobenzoate is C=CCOP(=O)(OCC=C)OCc1cccc(F)c1C(=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)phosphoryloxymethyl]-6-fluorobenzoate?

The InChIKey is QMIPWFFCNFNIJY-WGXTUUCMSA-N. The full InChI is InChI=1S/C41H39F4N4O8PS/c1-4-17-54-58(51,55-18-5-2)56-22-31-10-8-11-35(43)39(31)40(50)57-41(25-49-27-47-26-48-49,34-16-15-32(42)20-37(34)45)28(3)59-33-23-52-38(53-24-33)12-7-6-9-30-14-13-29(21-46)19-36(30)44/h4-16,19-20,26-28,33,38H,1-2,17-18,22-25H2,3H3/t28-,33?,38?,41-/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)phosphoryloxymethyl]-6-fluorobenzoate?

[(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)phosphoryloxymethyl]-6-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 [(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)phosphoryloxymethyl]-6-fluorobenzoate is sourced from PubChem (CID 91353103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).