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

C25H24ClN3O8 — CID 23832196

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

ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23832196) has the molecular formula C25H24ClN3O8 and a molecular weight of 529.93 g/mol. Its IUPAC name is ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 23832196
• Molecular Formula: C25H24ClN3O8
• Molecular Weight: 529.93 g/mol
• Exact Mass: 529.13
• IUPAC Name: ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)CC(N(CC3CCCO3)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1
• InChI: InChI=1S/C25H24ClN3O8/c1-2-36-25(33)15-5-8-17(9-6-15)28-22(30)13-21(24(28)32)27(14-18-4-3-11-37-18)23(31)16-7-10-19(26)20(12-16)29(34)35/h5-10,12,18,21H,2-4,11,13-14H2,1H3
• InChIKey: APXGTVBEQGCBKG-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 136.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.93
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-(oxolan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23832196) is ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(CC3CCCO3)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1.

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

The InChIKey is APXGTVBEQGCBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O8/c1-2-36-25(33)15-5-8-17(9-6-15)28-22(30)13-21(24(28)32)27(14-18-4-3-11-37-18)23(31)16-7-10-19(26)20(12-16)29(34)35/h5-10,12,18,21H,2-4,11,13-14H2,1H3.

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

ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 529.93 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23832196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).