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

C25H26ClN3O7 — CID 23860639

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

ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23860639) has the molecular formula C25H26ClN3O7 and a molecular weight of 515.95 g/mol. Its IUPAC name is ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 23860639
• Molecular Formula: C25H26ClN3O7
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.15
• IUPAC Name: ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)CC(N(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C(C)(C)CC)C2=O)cc1
• InChI: InChI=1S/C25H26ClN3O7/c1-5-25(3,4)28(22(31)16-9-12-18(26)19(13-16)29(34)35)20-14-21(30)27(23(20)32)17-10-7-15(8-11-17)24(33)36-6-2/h7-13,20H,5-6,14H2,1-4H3
• InChIKey: PJZYHOZGAPHWNC-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 127.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	4.39
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-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23860639) is ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

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

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

The InChIKey is PJZYHOZGAPHWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O7/c1-5-25(3,4)28(22(31)16-9-12-18(26)19(13-16)29(34)35)20-14-21(30)27(23(20)32)17-10-7-15(8-11-17)24(33)36-6-2/h7-13,20H,5-6,14H2,1-4H3.

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

ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 515.95 g/mol, XLogP of 4.39, 8 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-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23860639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).