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

C27H22N2O7 — CID 108679820

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

(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108679820) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108679820
• Molecular Formula: C27H22N2O7
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.14
• IUPAC Name: (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CC(C)c1ccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C27H22N2O7/c1-15(2)16-3-5-17(6-4-16)24-23(25(30)18-7-9-19(10-8-18)29(33)34)26(31)27(32)28(24)20-11-12-21-22(13-20)36-14-35-21/h3-13,15,24,30H,14H2,1-2H3/b25-23+
• InChIKey: UNZHAXTZHDLOOL-WJTDDFOZSA-N
• XLogP: 5.07
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108679820) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(C)c1ccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)cc1.

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

The InChIKey is UNZHAXTZHDLOOL-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H22N2O7/c1-15(2)16-3-5-17(6-4-16)24-23(25(30)18-7-9-19(10-8-18)29(33)34)26(31)27(32)28(24)20-11-12-21-22(13-20)36-14-35-21/h3-13,15,24,30H,14H2,1-2H3/b25-23+.

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

(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 486.48 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108679820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).