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

C28H43N3O6 — CID 59298844

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

ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate (PubChem CID 59298844) has the molecular formula C28H43N3O6 and a molecular weight of 517.67 g/mol. Its IUPAC name is ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate
• PubChem CID: 59298844
• Molecular Formula: C28H43N3O6
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.32
• IUPAC Name: ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate
• SMILES: CCCCn1nc(OCCCCCc2cccc(OC(C)(C)C(=O)OCC)c2)c(=O)n(CCCC)c1=O
• InChI: InChI=1S/C28H43N3O6/c1-6-9-18-30-25(32)24(29-31(27(30)34)19-10-7-2)36-20-13-11-12-15-22-16-14-17-23(21-22)37-28(4,5)26(33)35-8-3/h14,16-17,21H,6-13,15,18-20H2,1-5H3
• InChIKey: DWXRVWSMKIBHLC-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 101.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	4.52
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 ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate?

The IUPAC name of ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate (CID 59298844) is ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate.

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

The canonical SMILES for ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate is CCCCn1nc(OCCCCCc2cccc(OC(C)(C)C(=O)OCC)c2)c(=O)n(CCCC)c1=O.

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

The InChIKey is DWXRVWSMKIBHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O6/c1-6-9-18-30-25(32)24(29-31(27(30)34)19-10-7-2)36-20-13-11-12-15-22-16-14-17-23(21-22)37-28(4,5)26(33)35-8-3/h14,16-17,21H,6-13,15,18-20H2,1-5H3.

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

ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate has a molecular weight of 517.67 g/mol, XLogP of 4.52, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[5-[(2,4-dibutyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]pentyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59298844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).