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

C28H23F4NO4 — CID 108680667

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

(4E)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108680667) has the molecular formula C28H23F4NO4 and a molecular weight of 513.49 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108680667
• Molecular Formula: C28H23F4NO4
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.16
• IUPAC Name: (4E)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccccc2F)c1
• InChI: InChI=1S/C28H23F4NO4/c1-16(2)15-37-20-10-5-7-17(13-20)25(34)23-24(21-11-3-4-12-22(21)29)33(27(36)26(23)35)19-9-6-8-18(14-19)28(30,31)32/h3-14,16,24,34H,15H2,1-2H3/b25-23+
• InChIKey: USPOPDIDBGFINY-WJTDDFOZSA-N
• XLogP: 6.51
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	6.51
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-[3-(2-methylpropoxy)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108680667) is (4E)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccccc2F)c1.

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

The InChIKey is USPOPDIDBGFINY-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H23F4NO4/c1-16(2)15-37-20-10-5-7-17(13-20)25(34)23-24(21-11-3-4-12-22(21)29)33(27(36)26(23)35)19-9-6-8-18(14-19)28(30,31)32/h3-14,16,24,34H,15H2,1-2H3/b25-23+.

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

(4E)-5-(2-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 513.49 g/mol, XLogP of 6.51, 6 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-[3-(2-methylpropoxy)phenyl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108680667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).