(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione

C25H17FN2O7 — CID 108682631

About (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione

(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 108682631) has the molecular formula C25H17FN2O7 and a molecular weight of 476.42 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 108682631
• Molecular Formula: C25H17FN2O7
• Molecular Weight: 476.42 g/mol
• Exact Mass: 476.10
• IUPAC Name: (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccc(F)cc2)C(c2ccc(O)c([N+](=O)[O-])c2)/C1=C(\O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H17FN2O7/c26-16-3-5-17(6-4-16)27-22(14-1-7-19(29)18(12-14)28(33)34)21(24(31)25(27)32)23(30)15-2-8-20-13(11-15)9-10-35-20/h1-8,11-12,22,29-30H,9-10H2/b23-21+
• InChIKey: PZMKLYXVGOWWLP-XTQSDGFTSA-N
• XLogP: 4.00
• TPSA: 130.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.42
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
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)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione (CID 108682631) is (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)cc2)C(c2ccc(O)c([N+](=O)[O-])c2)/C1=C(\O)c1ccc2c(c1)CCO2.

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

The InChIKey is PZMKLYXVGOWWLP-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H17FN2O7/c26-16-3-5-17(6-4-16)27-22(14-1-7-19(29)18(12-14)28(33)34)21(24(31)25(27)32)23(30)15-2-8-20-13(11-15)9-10-35-20/h1-8,11-12,22,29-30H,9-10H2/b23-21+.

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

(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 476.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108682631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).