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

C26H17F4NO4 — CID 108680718

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

(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108680718) has the molecular formula C26H17F4NO4 and a molecular weight of 483.42 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108680718
• Molecular Formula: C26H17F4NO4
• Molecular Weight: 483.42 g/mol
• Exact Mass: 483.11
• IUPAC Name: (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2cccc(C(F)(F)F)c2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C26H17F4NO4/c27-19-7-2-1-6-18(19)22-21(23(32)15-8-9-20-14(12-15)10-11-35-20)24(33)25(34)31(22)17-5-3-4-16(13-17)26(28,29)30/h1-9,12-13,22,32H,10-11H2/b23-21+
• InChIKey: HFBIEUBJWQQIBO-XTQSDGFTSA-N
• XLogP: 5.41
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.42
LogP ≤ 5	5.41
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)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108680718) is (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(C(F)(F)F)c2)C(c2ccccc2F)/C1=C(\O)c1ccc2c(c1)CCO2.

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

The InChIKey is HFBIEUBJWQQIBO-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H17F4NO4/c27-19-7-2-1-6-18(19)22-21(23(32)15-8-9-20-14(12-15)10-11-35-20)24(33)25(34)31(22)17-5-3-4-16(13-17)26(28,29)30/h1-9,12-13,22,32H,10-11H2/b23-21+.

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

(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 483.42 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108680718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).