(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione

C32H34ClNO5 — CID 6170224

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 6170224) has the molecular formula C32H34ClNO5 and a molecular weight of 548.08 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 6170224
• Molecular Formula: C32H34ClNO5
• Molecular Weight: 548.08 g/mol
• Exact Mass: 547.21
• IUPAC Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2ccccc2)ccc1OCCC(C)C
• InChI: InChI=1S/C32H34ClNO5/c1-4-38-27-20-24(12-15-26(27)39-19-17-21(2)3)29-28(30(35)23-10-13-25(33)14-11-23)31(36)32(37)34(29)18-16-22-8-6-5-7-9-22/h5-15,20-21,29,35H,4,16-19H2,1-3H3/b30-28+
• InChIKey: DXMUUTBXYSVRQH-SJCQXOIGSA-N
• XLogP: 6.83
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.08
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
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-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 6170224) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2ccccc2)ccc1OCCC(C)C.

What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The InChIKey is DXMUUTBXYSVRQH-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H34ClNO5/c1-4-38-27-20-24(12-15-26(27)39-19-17-21(2)3)29-28(30(35)23-10-13-25(33)14-11-23)31(36)32(37)34(29)18-16-22-8-6-5-7-9-22/h5-15,20-21,29,35H,4,16-19H2,1-3H3/b30-28+.

What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 548.08 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6170224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).