(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione

C28H26FNO4 — CID 108645068

About (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108645068) has the molecular formula C28H26FNO4 and a molecular weight of 459.52 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108645068
• Molecular Formula: C28H26FNO4
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.18
• IUPAC Name: (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2ccccc2F)cc1C(C)C
• InChI: InChI=1S/C28H26FNO4/c1-16(2)20-15-18(13-14-23(20)34-4)26(31)24-25(19-10-6-7-11-21(19)29)30(28(33)27(24)32)22-12-8-5-9-17(22)3/h5-16,25,31H,1-4H3/b26-24+
• InChIKey: PDWPBRYEWYGFHP-SHHOIMCASA-N
• XLogP: 5.89
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	5.89
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-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108645068) is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2ccccc2F)cc1C(C)C.

What is the InChIKey of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is PDWPBRYEWYGFHP-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26FNO4/c1-16(2)20-15-18(13-14-23(20)34-4)26(31)24-25(19-10-6-7-11-21(19)29)30(28(33)27(24)32)22-12-8-5-9-17(22)3/h5-16,25,31H,1-4H3/b26-24+.

What are the key properties of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?

(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 459.52 g/mol, XLogP of 5.89, 5 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-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108645068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).