4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C24H24ClN3O7 — CID 3735805

About 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 3735805) has the molecular formula C24H24ClN3O7 and a molecular weight of 501.92 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 3735805
• Molecular Formula: C24H24ClN3O7
• Molecular Weight: 501.92 g/mol
• Exact Mass: 501.13
• IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2cccc([N+](=O)[O-])c2)cc1Cl
• InChI: InChI=1S/C24H24ClN3O7/c1-34-19-6-5-16(14-18(19)25)22(29)20-21(15-3-2-4-17(13-15)28(32)33)27(24(31)23(20)30)8-7-26-9-11-35-12-10-26/h2-6,13-14,21,29H,7-12H2,1H3
• InChIKey: JUOTUJZWLQRIBB-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 122.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.92
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 3735805) is 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2cccc([N+](=O)[O-])c2)cc1Cl.

What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is JUOTUJZWLQRIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O7/c1-34-19-6-5-16(14-18(19)25)22(29)20-21(15-3-2-4-17(13-15)28(32)33)27(24(31)23(20)30)8-7-26-9-11-35-12-10-26/h2-6,13-14,21,29H,7-12H2,1H3.

What are the key properties of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 501.92 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3735805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).