2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid

C34H33F3N4O12S2 — CID 139988923

About 2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid

2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid (PubChem CID 139988923) has the molecular formula C34H33F3N4O12S2 and a molecular weight of 810.78 g/mol. Its IUPAC name is 2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid
• PubChem CID: 139988923
• Molecular Formula: C34H33F3N4O12S2
• Molecular Weight: 810.78 g/mol
• Exact Mass: 810.15
• IUPAC Name: 2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid
• SMILES: CC(SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)C(Cn1cncn1)(OC(=O)OCOC(=O)CCOC(=O)CS(=O)(=O)O)c1ccc(F)cc1F
• InChI: InChI=1S/C34H33F3N4O12S2/c1-22(54-26-15-49-32(50-16-26)5-3-2-4-24-7-6-23(14-38)12-28(24)36)34(18-41-20-39-19-40-41,27-9-8-25(35)13-29(27)37)53-33(44)52-21-51-30(42)10-11-48-31(43)17-55(45,46)47/h2-9,12-13,19-20,22,26,32H,10-11,15-18,21H2,1H3,(H,45,46,47)
• InChIKey: FZNMVSDQPNMJSO-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 215.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.78
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid?

The IUPAC name of 2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid (CID 139988923) is 2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid.

What is the SMILES notation for 2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid?

The canonical SMILES for 2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid is CC(SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)C(Cn1cncn1)(OC(=O)OCOC(=O)CCOC(=O)CS(=O)(=O)O)c1ccc(F)cc1F.

What is the InChIKey of 2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid?

The InChIKey is FZNMVSDQPNMJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O12S2/c1-22(54-26-15-49-32(50-16-26)5-3-2-4-24-7-6-23(14-38)12-28(24)36)34(18-41-20-39-19-40-41,27-9-8-25(35)13-29(27)37)53-33(44)52-21-51-30(42)10-11-48-31(43)17-55(45,46)47/h2-9,12-13,19-20,22,26,32H,10-11,15-18,21H2,1H3,(H,45,46,47).

What are the key properties of 2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid?

2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid has a molecular weight of 810.78 g/mol, XLogP of 4.07, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[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]-3-oxopropoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 139988923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).