(4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

C27H31ClN2O3 — CID 110277243

About (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277243) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 110277243
• Molecular Formula: C27H31ClN2O3
• Molecular Weight: 467.01 g/mol
• Exact Mass: 466.20
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCCC2)cc1
• InChI: InChI=1S/C27H31ClN2O3/c1-27(2,3)20-10-6-18(7-11-20)23-22(24(31)19-8-12-21(28)13-9-19)25(32)26(33)30(23)17-16-29-14-4-5-15-29/h6-13,23,31H,4-5,14-17H2,1-3H3/b24-22+
• InChIKey: XDAILWODJUCBFD-ZNTNEXAZSA-N
• XLogP: 5.16
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.01
LogP ≤ 5	5.16
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)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277243) is (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is CC(C)(C)c1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCCC2)cc1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is XDAILWODJUCBFD-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-27(2,3)20-10-6-18(7-11-20)23-22(24(31)19-8-12-21(28)13-9-19)25(32)26(33)30(23)17-16-29-14-4-5-15-29/h6-13,23,31H,4-5,14-17H2,1-3H3/b24-22+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 467.01 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).