(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione

C27H23F2NO4 — CID 108639708

About (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108639708) has the molecular formula C27H23F2NO4 and a molecular weight of 463.48 g/mol. Its IUPAC name is (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 108639708
• Molecular Formula: C27H23F2NO4
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.16
• IUPAC Name: (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
• SMILES: CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(F)ccc3F)C2c2ccccc2)c1
• InChI: InChI=1S/C27H23F2NO4/c1-16(2)15-34-20-10-6-9-18(13-20)25(31)23-24(17-7-4-3-5-8-17)30(27(33)26(23)32)22-14-19(28)11-12-21(22)29/h3-14,16,24,31H,15H2,1-2H3/b25-23+
• InChIKey: RJRDCFDDRNBGFH-WJTDDFOZSA-N
• XLogP: 5.63
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	5.63
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-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108639708) is (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(F)ccc3F)C2c2ccccc2)c1.

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

The InChIKey is RJRDCFDDRNBGFH-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23F2NO4/c1-16(2)15-34-20-10-6-9-18(13-20)25(31)23-24(17-7-4-3-5-8-17)30(27(33)26(23)32)22-14-19(28)11-12-21(22)29/h3-14,16,24,31H,15H2,1-2H3/b25-23+.

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

(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 463.48 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(2,5-difluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108639708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).