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

C28H28N2O4 — CID 108594413

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

(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108594413) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 108594413
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2ccncc2)cc1
• InChI: InChI=1S/C28H28N2O4/c1-4-15-34-23-9-7-21(8-10-23)26(31)24-25(20-11-13-29-14-12-20)30(28(33)27(24)32)17-22-16-18(2)5-6-19(22)3/h5-14,16,25,31H,4,15,17H2,1-3H3/b26-24+
• InChIKey: HMIBRXXXMCHVQD-SHHOIMCASA-N
• XLogP: 5.11
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	5.11
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-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108594413) is (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2ccncc2)cc1.

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

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

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

(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 456.54 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108594413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).