(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione

C28H35NO4 — CID 108664506

About (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108664506) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
• PubChem CID: 108664506
• Molecular Formula: C28H35NO4
• Molecular Weight: 449.59 g/mol
• Exact Mass: 449.26
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2CCC)c1
• InChI: InChI=1S/C28H35NO4/c1-7-14-29-24(19-10-9-11-21(16-19)33-15-8-2)23(26(31)27(29)32)25(30)22-17-20(28(4,5)6)13-12-18(22)3/h9-13,16-17,24,30H,7-8,14-15H2,1-6H3/b25-23+
• InChIKey: ISHFFWIBOOVIAV-WJTDDFOZSA-N
• XLogP: 5.91
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.59
LogP ≤ 5	5.91
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]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108664506) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCOc1cccc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3C)C(=O)C(=O)N2CCC)c1.

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

The InChIKey is ISHFFWIBOOVIAV-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H35NO4/c1-7-14-29-24(19-10-9-11-21(16-19)33-15-8-2)23(26(31)27(29)32)25(30)22-17-20(28(4,5)6)13-12-18(22)3/h9-13,16-17,24,30H,7-8,14-15H2,1-6H3/b25-23+.

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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 449.59 g/mol, XLogP of 5.91, 7 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]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108664506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).