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

C27H19F4NO4 — CID 108680806

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

(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108680806) has the molecular formula C27H19F4NO4 and a molecular weight of 497.44 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108680806
• Molecular Formula: C27H19F4NO4
• Molecular Weight: 497.44 g/mol
• Exact Mass: 497.13
• IUPAC Name: (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4ccc(C(F)(F)F)cc4)C3c3ccccc3F)ccc2O1
• InChI: InChI=1S/C27H19F4NO4/c1-14-12-16-13-15(6-11-21(16)36-14)24(33)22-23(19-4-2-3-5-20(19)28)32(26(35)25(22)34)18-9-7-17(8-10-18)27(29,30)31/h2-11,13-14,23,33H,12H2,1H3/b24-22+
• InChIKey: OOYFZXUKDOTVOM-ZNTNEXAZSA-N
• XLogP: 5.79
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.44
LogP ≤ 5	5.79
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)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108680806) is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4ccc(C(F)(F)F)cc4)C3c3ccccc3F)ccc2O1.

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

The InChIKey is OOYFZXUKDOTVOM-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H19F4NO4/c1-14-12-16-13-15(6-11-21(16)36-14)24(33)22-23(19-4-2-3-5-20(19)28)32(26(35)25(22)34)18-9-7-17(8-10-18)27(29,30)31/h2-11,13-14,23,33H,12H2,1H3/b24-22+.

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

(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 497.44 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108680806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).