(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione

C29H28N2O4 — CID 98189350

About (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione

(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 98189350) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 98189350
• Molecular Formula: C29H28N2O4
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.20
• IUPAC Name: (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C29H28N2O4/c1-5-18-35-22-15-11-20(12-16-22)26(32)24-25(19-9-13-21(14-10-19)29(2,3)4)31(28(34)27(24)33)23-8-6-7-17-30-23/h5-17,25,32H,1,18H2,2-4H3/b26-24+/t25-/m0/s1
• InChIKey: SJJVKVHUQQCWPE-IUKMQXEJSA-N
• XLogP: 5.57
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.57
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 98189350) is (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is SJJVKVHUQQCWPE-IUKMQXEJSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-5-18-35-22-15-11-20(12-16-22)26(32)24-25(19-9-13-21(14-10-19)29(2,3)4)31(28(34)27(24)33)23-8-6-7-17-30-23/h5-17,25,32H,1,18H2,2-4H3/b26-24+/t25-/m0/s1.

What are the key properties of (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?

(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 468.55 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98189350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).