2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate

C29H41F3N3O6- — CID 154075595

About 2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate

2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate (PubChem CID 154075595) has the molecular formula C29H41F3N3O6- and a molecular weight of 584.66 g/mol. Its IUPAC name is 2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate
• PubChem CID: 154075595
• Molecular Formula: C29H41F3N3O6-
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.30
• IUPAC Name: 2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate
• SMILES: CCCCCCCn1c(=O)c(OCCCCCc2cccc(OC(C)(C)C(=O)[O-])c2)nn(CCCC(F)(F)F)c1=O
• InChI: InChI=1S/C29H42F3N3O6/c1-4-5-6-7-10-18-34-25(36)24(33-35(27(34)39)19-13-17-29(30,31)32)40-20-11-8-9-14-22-15-12-16-23(21-22)41-28(2,3)26(37)38/h12,15-16,21H,4-11,13-14,17-20H2,1-3H3,(H,37,38)/p-1
• InChIKey: ZBJONDCGZPJWSG-UHFFFAOYSA-M
• XLogP: 4.42
• TPSA: 115.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate?

The IUPAC name of 2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate (CID 154075595) is 2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for 2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for 2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate is CCCCCCCn1c(=O)c(OCCCCCc2cccc(OC(C)(C)C(=O)[O-])c2)nn(CCCC(F)(F)F)c1=O.

What is the InChIKey of 2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate?

The InChIKey is ZBJONDCGZPJWSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H42F3N3O6/c1-4-5-6-7-10-18-34-25(36)24(33-35(27(34)39)19-13-17-29(30,31)32)40-20-11-8-9-14-22-15-12-16-23(21-22)41-28(2,3)26(37)38/h12,15-16,21H,4-11,13-14,17-20H2,1-3H3,(H,37,38)/p-1.

What are the key properties of 2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate?

2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate has a molecular weight of 584.66 g/mol, XLogP of 4.42, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 154075595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).