[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C₂₃H₂₄N₂O₇ — CID 34651691

About [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 34651691) has the molecular formula C₂₃H₂₄N₂O₇ and a molecular weight of 440.45 g/mol. Its IUPAC name is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

• Compound Name: [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
• PubChem CID: 34651691
• Molecular Formula: C₂₃H₂₄N₂O₇
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.16
• IUPAC Name: [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
• SMILES: CCOc1ccc(OCCNC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1
• InChI: InChI=1S/C23H24N2O7/c1-2-30-18-6-8-19(9-7-18)31-13-12-24-20(26)15-32-23(29)16-4-3-5-17(14-16)25-21(27)10-11-22(25)28/h3-9,14H,2,10-13,15H2,1H3,(H,24,26)
• InChIKey: BHXYEYNQSVYEDT-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?

The IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 34651691) is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

What is the SMILES notation for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?

The canonical SMILES for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is CCOc1ccc(OCCNC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1.

What is the InChIKey of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?

The InChIKey is BHXYEYNQSVYEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-2-30-18-6-8-19(9-7-18)31-13-12-24-20(26)15-32-23(29)16-4-3-5-17(14-16)25-21(27)10-11-22(25)28/h3-9,14H,2,10-13,15H2,1H3,(H,24,26).

What are the key properties of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 440.45 g/mol, XLogP of 2.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 34651691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 34651691 — identifiers, structure, computed properties (public domain)

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