ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C28H23Cl2N3O7 — CID 23774325

About ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23774325) has the molecular formula C28H23Cl2N3O7 and a molecular weight of 584.41 g/mol. Its IUPAC name is ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 23774325
• Molecular Formula: C28H23Cl2N3O7
• Molecular Weight: 584.41 g/mol
• Exact Mass: 583.09
• IUPAC Name: ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)CC(N(CCc3cccc(Cl)c3)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1
• InChI: InChI=1S/C28H23Cl2N3O7/c1-2-40-28(37)18-6-9-21(10-7-18)32-25(34)16-24(27(32)36)31(13-12-17-4-3-5-20(29)14-17)26(35)19-8-11-22(30)23(15-19)33(38)39/h3-11,14-15,24H,2,12-13,16H2,1H3
• InChIKey: PTVXJNQSFJTOJU-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 127.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.41
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23774325) is ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(CCc3cccc(Cl)c3)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1.

What is the InChIKey of ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is PTVXJNQSFJTOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O7/c1-2-40-28(37)18-6-9-21(10-7-18)32-25(34)16-24(27(32)36)31(13-12-17-4-3-5-20(29)14-17)26(35)19-8-11-22(30)23(15-19)33(38)39/h3-11,14-15,24H,2,12-13,16H2,1H3.

What are the key properties of ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 584.41 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23774325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).