(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C28H28N2O4 — CID 108633725

About (4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108633725) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 108633725
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: (4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2ccncc2)c(C)c1
• InChI: InChI=1S/C28H28N2O4/c1-17(2)16-34-22-7-5-6-21(15-22)26(31)24-25(20-10-12-29-13-11-20)30(28(33)27(24)32)23-9-8-18(3)14-19(23)4/h5-15,17,25,31H,16H2,1-4H3/b26-24+
• InChIKey: JOTASONCGIYMHI-SHHOIMCASA-N
• XLogP: 5.36
• 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	5.36
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)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108633725) is (4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2ccncc2)c(C)c1.

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

The InChIKey is JOTASONCGIYMHI-SHHOIMCASA-N. The full InChI is InChI=1S/C28H28N2O4/c1-17(2)16-34-22-7-5-6-21(15-22)26(31)24-25(20-10-12-29-13-11-20)30(28(33)27(24)32)23-9-8-18(3)14-19(23)4/h5-15,17,25,31H,16H2,1-4H3/b26-24+.

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

(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 456.54 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108633725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).