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

C31H33NO5 — CID 108583332

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108583332) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108583332
• Molecular Formula: C31H33NO5
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.24
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cc(C)ccc2C)C1c1ccc(O)cc1
• InChI: InChI=1S/C31H33NO5/c1-18-7-8-19(2)21(15-18)17-32-27(20-9-12-23(33)13-10-20)26(29(35)30(32)36)28(34)24-16-22(31(3,4)5)11-14-25(24)37-6/h7-16,27,33-34H,17H2,1-6H3/b28-26+
• InChIKey: IJJVMQVIIJTYSE-BYCLXTJYSA-N
• XLogP: 5.94
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
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-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108583332) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cc(C)ccc2C)C1c1ccc(O)cc1.

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

The InChIKey is IJJVMQVIIJTYSE-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H33NO5/c1-18-7-8-19(2)21(15-18)17-32-27(20-9-12-23(33)13-10-20)26(29(35)30(32)36)28(34)24-16-22(31(3,4)5)11-14-25(24)37-6/h7-16,27,33-34H,17H2,1-6H3/b28-26+.

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 499.61 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108583332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).