2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid

C35H33F3N4O11S — CID 85118243

About 2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid

2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid (PubChem CID 85118243) has the molecular formula C35H33F3N4O11S and a molecular weight of 774.73 g/mol. Its IUPAC name is 2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid
• PubChem CID: 85118243
• Molecular Formula: C35H33F3N4O11S
• Molecular Weight: 774.73 g/mol
• Exact Mass: 774.18
• IUPAC Name: 2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid
• SMILES: CC(SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)C(Cn1cncn1)(OC(=O)OCOC(=O)CCC(=O)OCC(=O)O)c1ccc(F)cc1F
• InChI: InChI=1S/C35H33F3N4O11S/c1-22(54-26-15-49-33(50-16-26)5-3-2-4-24-7-6-23(14-39)12-28(24)37)35(18-42-20-40-19-41-42,27-9-8-25(36)13-29(27)38)53-34(47)52-21-51-32(46)11-10-31(45)48-17-30(43)44/h2-9,12-13,19-20,22,26,33H,10-11,15-18,21H2,1H3,(H,43,44)
• InChIKey: BQOTYKCYHPOAFB-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 198.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.73
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid?

The IUPAC name of 2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid (CID 85118243) is 2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid.

What is the SMILES notation for 2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid?

The canonical SMILES for 2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid is CC(SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)C(Cn1cncn1)(OC(=O)OCOC(=O)CCC(=O)OCC(=O)O)c1ccc(F)cc1F.

What is the InChIKey of 2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid?

The InChIKey is BQOTYKCYHPOAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N4O11S/c1-22(54-26-15-49-33(50-16-26)5-3-2-4-24-7-6-23(14-39)12-28(24)37)35(18-42-20-40-19-41-42,27-9-8-25(36)13-29(27)38)53-34(47)52-21-51-32(46)11-10-31(45)48-17-30(43)44/h2-9,12-13,19-20,22,26,33H,10-11,15-18,21H2,1H3,(H,43,44).

What are the key properties of 2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid?

2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid has a molecular weight of 774.73 g/mol, XLogP of 4.66, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[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]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid is sourced from PubChem (CID 85118243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).