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

C27H26N2O4 — CID 108589114

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

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589114) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108589114
• Molecular Formula: C27H26N2O4
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.19
• IUPAC Name: (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C(C)C)cc2)C1c1ccccn1
• InChI: InChI=1S/C27H26N2O4/c1-16(2)18-9-11-19(12-10-18)29-24(21-7-5-6-14-28-21)23(26(31)27(29)32)25(30)20-15-17(3)8-13-22(20)33-4/h5-16,24,30H,1-4H3/b25-23+
• InChIKey: UYMMCQFDQKVGMI-WJTDDFOZSA-N
• XLogP: 5.15
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	5.15
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-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589114) is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C(C)C)cc2)C1c1ccccn1.

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

The InChIKey is UYMMCQFDQKVGMI-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-16(2)18-9-11-19(12-10-18)29-24(21-7-5-6-14-28-21)23(26(31)27(29)32)25(30)20-15-17(3)8-13-22(20)33-4/h5-16,24,30H,1-4H3/b25-23+.

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

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 442.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).