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

C29H27F2NO5 — CID 108688612

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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108688612) has the molecular formula C29H27F2NO5 and a molecular weight of 507.53 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108688612
• Molecular Formula: C29H27F2NO5
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.19
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2c2ccc(F)c(F)c2)cc1O
• InChI: InChI=1S/C29H27F2NO5/c1-15-6-8-17(29(2,3)4)13-19(15)26(34)24-25(16-7-11-23(37-5)22(33)12-16)32(28(36)27(24)35)18-9-10-20(30)21(31)14-18/h6-14,25,33-34H,1-5H3/b26-24+
• InChIKey: YYZZJIMJKCCABU-SHHOIMCASA-N
• XLogP: 5.91
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	5.91
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-methylphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108688612) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2c2ccc(F)c(F)c2)cc1O.

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

The InChIKey is YYZZJIMJKCCABU-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27F2NO5/c1-15-6-8-17(29(2,3)4)13-19(15)26(34)24-25(16-7-11-23(37-5)22(33)12-16)32(28(36)27(24)35)18-9-10-20(30)21(31)14-18/h6-14,25,33-34H,1-5H3/b26-24+.

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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 507.53 g/mol, XLogP of 5.91, 4 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-methylphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108688612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).