[3-[[2-[(1E,3E)-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] acetate

C29H27F3N4O4S — CID 21336690

About [3-[[2-[(1E,3E)-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] acetate

[3-[[2-[(1E,3E)-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] acetate (PubChem CID 21336690) has the molecular formula C29H27F3N4O4S and a molecular weight of 584.62 g/mol. Its IUPAC name is [3-[[2-[(1E,3E)-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] acetate.

Molecular Properties

• Compound Name: [3-[[2-[(1E,3E)-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] acetate
• PubChem CID: 21336690
• Molecular Formula: C29H27F3N4O4S
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.17
• IUPAC Name: [3-[[2-[(1E,3E)-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] acetate
• SMILES: CC(=O)OC(Cn1cncn1)(c1ccc(F)cc1F)C(C)SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1
• InChI: InChI=1S/C29H27F3N4O4S/c1-19(29(40-20(2)37,16-36-18-34-17-35-36)25-10-9-23(30)12-27(25)32)41-24-14-38-28(39-15-24)6-4-3-5-22-8-7-21(13-33)11-26(22)31/h3-12,17-19,24,28H,14-16H2,1-2H3/b5-3+,6-4+
• InChIKey: UKCLCBWFSGFOKE-GGWOSOGESA-N
• XLogP: 5.16
• TPSA: 99.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(1E,3E)-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] acetate?

The IUPAC name of [3-[[2-[(1E,3E)-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] acetate (CID 21336690) is [3-[[2-[(1E,3E)-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] acetate.

What is the SMILES notation for [3-[[2-[(1E,3E)-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] acetate?

The canonical SMILES for [3-[[2-[(1E,3E)-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] acetate is CC(=O)OC(Cn1cncn1)(c1ccc(F)cc1F)C(C)SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1.

What is the InChIKey of [3-[[2-[(1E,3E)-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] acetate?

The InChIKey is UKCLCBWFSGFOKE-GGWOSOGESA-N. The full InChI is InChI=1S/C29H27F3N4O4S/c1-19(29(40-20(2)37,16-36-18-34-17-35-36)25-10-9-23(30)12-27(25)32)41-24-14-38-28(39-15-24)6-4-3-5-22-8-7-21(13-33)11-26(22)31/h3-12,17-19,24,28H,14-16H2,1-2H3/b5-3+,6-4+.

What are the key properties of [3-[[2-[(1E,3E)-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] acetate?

[3-[[2-[(1E,3E)-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] acetate has a molecular weight of 584.62 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[(1E,3E)-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] acetate is sourced from PubChem (CID 21336690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).