(4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C31H33NO4 — CID 6301683

About (4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 6301683) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is (4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6301683
• Molecular Formula: C31H33NO4
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.24
• IUPAC Name: (4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(C(C)C)cc2)c1
• InChI: InChI=1S/C31H33NO4/c1-4-5-18-36-26-13-9-12-25(19-26)29(33)27-28(24-16-14-23(15-17-24)21(2)3)32(31(35)30(27)34)20-22-10-7-6-8-11-22/h6-17,19,21,28,33H,4-5,18,20H2,1-3H3/b29-27+
• InChIKey: CDORUNUDYHKIMR-ORIPQNMZSA-N
• XLogP: 6.61
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	6.61
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': 'Aliphatic_long_chain', '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)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 6301683) is (4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(C(C)C)cc2)c1.

What is the InChIKey of (4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is CDORUNUDYHKIMR-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H33NO4/c1-4-5-18-36-26-13-9-12-25(19-26)29(33)27-28(24-16-14-23(15-17-24)21(2)3)32(31(35)30(27)34)20-22-10-7-6-8-11-22/h6-17,19,21,28,33H,4-5,18,20H2,1-3H3/b29-27+.

What are the key properties of (4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

(4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 483.61 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6301683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).