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

C25H17ClFNO4 — CID 108602862

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

(4E)-1-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108602862) has the molecular formula C25H17ClFNO4 and a molecular weight of 449.87 g/mol. Its IUPAC name is (4E)-1-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• PubChem CID: 108602862
• Molecular Formula: C25H17ClFNO4
• Molecular Weight: 449.87 g/mol
• Exact Mass: 449.08
• IUPAC Name: (4E)-1-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccc(Cl)cc2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H17ClFNO4/c26-16-6-8-17(9-7-16)28-22(18-3-1-2-4-19(18)27)21(24(30)25(28)31)23(29)15-5-10-20-14(13-15)11-12-32-20/h1-10,13,22,29H,11-12H2/b23-21+
• InChIKey: YIFPBROTEOKGCU-XTQSDGFTSA-N
• XLogP: 5.04
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.87
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

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

The IUPAC name of (4E)-1-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 108602862) is (4E)-1-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(Cl)cc2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)CCO2.

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

The InChIKey is YIFPBROTEOKGCU-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H17ClFNO4/c26-16-6-8-17(9-7-16)28-22(18-3-1-2-4-19(18)27)21(24(30)25(28)31)23(29)15-5-10-20-14(13-15)11-12-32-20/h1-10,13,22,29H,11-12H2/b23-21+.

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

(4E)-1-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 449.87 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108602862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).