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

C32H43ClN2O3 — CID 6088968

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

(4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione (PubChem CID 6088968) has the molecular formula C32H43ClN2O3 and a molecular weight of 539.16 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione
• PubChem CID: 6088968
• Molecular Formula: C32H43ClN2O3
• Molecular Weight: 539.16 g/mol
• Exact Mass: 538.30
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione
• SMILES: CCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C32H43ClN2O3/c1-6-8-19-34(20-9-7-2)21-10-22-35-28(23-11-15-25(16-12-23)32(3,4)5)27(30(37)31(35)38)29(36)24-13-17-26(33)18-14-24/h11-18,28,36H,6-10,19-22H2,1-5H3/b29-27+
• InChIKey: PVDZSMQDVVOKGT-ORIPQNMZSA-N
• XLogP: 7.35
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.16
LogP ≤ 5	7.35
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-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione (CID 6088968) is (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione is CCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is PVDZSMQDVVOKGT-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H43ClN2O3/c1-6-8-19-34(20-9-7-2)21-10-22-35-28(23-11-15-25(16-12-23)32(3,4)5)27(30(37)31(35)38)29(36)24-13-17-26(33)18-14-24/h11-18,28,36H,6-10,19-22H2,1-5H3/b29-27+.

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

(4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione has a molecular weight of 539.16 g/mol, XLogP of 7.35, 12 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-[3-(dibutylamino)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6088968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).