(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C29H26F3NO5 — CID 108708055

About (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108708055) has the molecular formula C29H26F3NO5 and a molecular weight of 525.52 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108708055
• Molecular Formula: C29H26F3NO5
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.18
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(OC(F)(F)F)cc2)C1c1ccc(O)cc1
• InChI: InChI=1S/C29H26F3NO5/c1-16-5-8-18(28(2,3)4)15-22(16)25(35)23-24(17-6-11-20(34)12-7-17)33(27(37)26(23)36)19-9-13-21(14-10-19)38-29(30,31)32/h5-15,24,34-35H,1-4H3/b25-23+
• InChIKey: GJORFALZCDWTHQ-WJTDDFOZSA-N
• XLogP: 6.52
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	6.52
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]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108708055) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(OC(F)(F)F)cc2)C1c1ccc(O)cc1.

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

The InChIKey is GJORFALZCDWTHQ-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H26F3NO5/c1-16-5-8-18(28(2,3)4)15-22(16)25(35)23-24(17-6-11-20(34)12-7-17)33(27(37)26(23)36)19-9-13-21(14-10-19)38-29(30,31)32/h5-15,24,34-35H,1-4H3/b25-23+.

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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 525.52 g/mol, XLogP of 6.52, 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]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108708055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).