ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate

C26H38BrN3O5 — CID 11307404

About ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate

ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate (PubChem CID 11307404) has the molecular formula C26H38BrN3O5 and a molecular weight of 552.51 g/mol. Its IUPAC name is ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate
• PubChem CID: 11307404
• Molecular Formula: C26H38BrN3O5
• Molecular Weight: 552.51 g/mol
• Exact Mass: 551.20
• IUPAC Name: ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate
• SMILES: CCCCCCCn1nc(Br)c(=O)n(CCCCc2cccc(OC(C)(C)C(=O)OCC)c2)c1=O
• InChI: InChI=1S/C26H38BrN3O5/c1-5-7-8-9-11-18-30-25(33)29(23(31)22(27)28-30)17-12-10-14-20-15-13-16-21(19-20)35-26(3,4)24(32)34-6-2/h13,15-16,19H,5-12,14,17-18H2,1-4H3
• InChIKey: YIYWBQQHEHMXER-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 92.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate (CID 11307404) is ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate.

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

The canonical SMILES for ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate is CCCCCCCn1nc(Br)c(=O)n(CCCCc2cccc(OC(C)(C)C(=O)OCC)c2)c1=O.

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

The InChIKey is YIYWBQQHEHMXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BrN3O5/c1-5-7-8-9-11-18-30-25(33)29(23(31)22(27)28-30)17-12-10-14-20-15-13-16-21(19-20)35-26(3,4)24(32)34-6-2/h13,15-16,19H,5-12,14,17-18H2,1-4H3.

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

ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate has a molecular weight of 552.51 g/mol, XLogP of 4.88, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[4-(6-bromo-2-heptyl-3,5-dioxo-1,2,4-triazin-4-yl)butyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 11307404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).