(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C31H33NO4 — CID 108584953

About (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108584953) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108584953
• Molecular Formula: C31H33NO4
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.24
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2cccc(C)c2)cc1
• InChI: InChI=1S/C31H33NO4/c1-19-8-7-9-22(16-19)27-26(28(33)25-17-23(31(3,4)5)13-10-20(25)2)29(34)30(35)32(27)18-21-11-14-24(36-6)15-12-21/h7-17,27,33H,18H2,1-6H3/b28-26+
• InChIKey: AJWQTHXLDXBROQ-BYCLXTJYSA-N
• XLogP: 6.23
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108584953) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2cccc(C)c2)cc1.

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

The InChIKey is AJWQTHXLDXBROQ-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-19-8-7-9-22(16-19)27-26(28(33)25-17-23(31(3,4)5)13-10-20(25)2)29(34)30(35)32(27)18-21-11-14-24(36-6)15-12-21/h7-17,27,33H,18H2,1-6H3/b28-26+.

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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 483.61 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108584953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).