4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C24H23N3O8 — CID 4864082

About 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 4864082) has the molecular formula C24H23N3O8 and a molecular weight of 481.46 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 4864082
• Molecular Formula: C24H23N3O8
• Molecular Weight: 481.46 g/mol
• Exact Mass: 481.15
• IUPAC Name: 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCN2CCOCC2)C(c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23N3O8/c28-22(16-4-5-18-19(13-16)35-14-34-18)20-21(15-2-1-3-17(12-15)27(31)32)26(24(30)23(20)29)7-6-25-8-10-33-11-9-25/h1-5,12-13,21,28H,6-11,14H2
• InChIKey: MBOMALIVMHLCTJ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 131.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.46
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 4864082) is 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCN2CCOCC2)C(c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccc2c(c1)OCO2.

What is the InChIKey of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is MBOMALIVMHLCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O8/c28-22(16-4-5-18-19(13-16)35-14-34-18)20-21(15-2-1-3-17(12-15)27(31)32)26(24(30)23(20)29)7-6-25-8-10-33-11-9-25/h1-5,12-13,21,28H,6-11,14H2.

What are the key properties of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 481.46 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4864082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).