(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione

C26H20N2O9 — CID 108715759

About (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108715759) has the molecular formula C26H20N2O9 and a molecular weight of 504.45 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108715759
• Molecular Formula: C26H20N2O9
• Molecular Weight: 504.45 g/mol
• Exact Mass: 504.12
• IUPAC Name: (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)ccc1O
• InChI: InChI=1S/C26H20N2O9/c1-2-35-20-11-14(6-8-18(20)29)23-22(24(30)15-4-3-5-17(10-15)28(33)34)25(31)26(32)27(23)16-7-9-19-21(12-16)37-13-36-19/h3-12,23,29-30H,2,13H2,1H3/b24-22+
• InChIKey: LQABWUDBUJXXDJ-ZNTNEXAZSA-N
• XLogP: 4.05
• TPSA: 148.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
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 (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108715759) is (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)ccc1O.

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

The InChIKey is LQABWUDBUJXXDJ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H20N2O9/c1-2-35-20-11-14(6-8-18(20)29)23-22(24(30)15-4-3-5-17(10-15)28(33)34)25(31)26(32)27(23)16-7-9-19-21(12-16)37-13-36-19/h3-12,23,29-30H,2,13H2,1H3/b24-22+.

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

(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 504.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108715759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).