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

C28H25ClN2O6 — CID 21167498

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

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21167498) has the molecular formula C28H25ClN2O6 and a molecular weight of 520.97 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21167498
• Molecular Formula: C28H25ClN2O6
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.14
• IUPAC Name: [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NCCc4ccc(Cl)cc4)C3=O)cc2)cc1
• InChI: InChI=1S/C28H25ClN2O6/c1-36-23-12-6-19(7-13-23)25(32)17-37-28(35)20-4-10-22(11-5-20)31-26(33)16-24(27(31)34)30-15-14-18-2-8-21(29)9-3-18/h2-13,24,30H,14-17H2,1H3
• InChIKey: BRRYSQGJHGOMGC-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21167498) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NCCc4ccc(Cl)cc4)C3=O)cc2)cc1.

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

The InChIKey is BRRYSQGJHGOMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O6/c1-36-23-12-6-19(7-13-23)25(32)17-37-28(35)20-4-10-22(11-5-20)31-26(33)16-24(27(31)34)30-15-14-18-2-8-21(29)9-3-18/h2-13,24,30H,14-17H2,1H3.

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

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 520.97 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21167498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).