(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

C26H24ClNO6 — CID 108596451

About (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108596451) has the molecular formula C26H24ClNO6 and a molecular weight of 481.93 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108596451
• Molecular Formula: C26H24ClNO6
• Molecular Weight: 481.93 g/mol
• Exact Mass: 481.13
• IUPAC Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(\O)c3cc(OCC)ccc3Cl)C(=O)C(=O)N2Cc2ccco2)c1
• InChI: InChI=1S/C26H24ClNO6/c1-3-32-17-8-5-7-16(13-17)23-22(24(29)20-14-18(33-4-2)10-11-21(20)27)25(30)26(31)28(23)15-19-9-6-12-34-19/h5-14,23,29H,3-4,15H2,1-2H3/b24-22+
• InChIKey: DPKKYLIPCNLATG-ZNTNEXAZSA-N
• XLogP: 5.35
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.93
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108596451) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3cc(OCC)ccc3Cl)C(=O)C(=O)N2Cc2ccco2)c1.

What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is DPKKYLIPCNLATG-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H24ClNO6/c1-3-32-17-8-5-7-16(13-17)23-22(24(29)20-14-18(33-4-2)10-11-21(20)27)25(30)26(31)28(23)15-19-9-6-12-34-19/h5-14,23,29H,3-4,15H2,1-2H3/b24-22+.

What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 481.93 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108596451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).