(4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione

C28H28N2O4 — CID 6020185

About (4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 6020185) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 6020185
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: (4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)C2c2ccc(C(C)C)cc2)c(C)c1
• InChI: InChI=1S/C28H28N2O4/c1-5-34-21-13-14-22(18(4)16-21)26(31)24-25(20-11-9-19(10-12-20)17(2)3)30(28(33)27(24)32)23-8-6-7-15-29-23/h6-17,25,31H,5H2,1-4H3/b26-24+
• InChIKey: MKYCBXYYLQXKIW-SHHOIMCASA-N
• XLogP: 5.54
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 6020185) is (4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)C2c2ccc(C(C)C)cc2)c(C)c1.

What is the InChIKey of (4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is MKYCBXYYLQXKIW-SHHOIMCASA-N. The full InChI is InChI=1S/C28H28N2O4/c1-5-34-21-13-14-22(18(4)16-21)26(31)24-25(20-11-9-19(10-12-20)17(2)3)30(28(33)27(24)32)23-8-6-7-15-29-23/h6-17,25,31H,5H2,1-4H3/b26-24+.

What are the key properties of (4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?

(4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 456.54 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 6020185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).