(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

C28H28N2O5 — CID 108633629

About (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108633629) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 108633629
• Molecular Formula: C28H28N2O5
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.20
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2cc(C)ccc2O)C1c1ccncc1
• InChI: InChI=1S/C28H28N2O5/c1-16-6-8-21(31)20(14-16)30-24(17-10-12-29-13-11-17)23(26(33)27(30)34)25(32)19-15-18(28(2,3)4)7-9-22(19)35-5/h6-15,24,31-32H,1-5H3/b25-23+
• InChIKey: HGMJOMPMMVOYBC-WJTDDFOZSA-N
• XLogP: 5.03
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108633629) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2cc(C)ccc2O)C1c1ccncc1.

What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?

The InChIKey is HGMJOMPMMVOYBC-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-16-6-8-21(31)20(14-16)30-24(17-10-12-29-13-11-17)23(26(33)27(30)34)25(32)19-15-18(28(2,3)4)7-9-22(19)35-5/h6-15,24,31-32H,1-5H3/b25-23+.

What are the key properties of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 472.54 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108633629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).