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

C24H19Cl2NO5 — CID 108595258

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

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108595258) has the molecular formula C24H19Cl2NO5 and a molecular weight of 472.32 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108595258
• Molecular Formula: C24H19Cl2NO5
• Molecular Weight: 472.32 g/mol
• Exact Mass: 471.06
• IUPAC Name: (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(/O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C24H19Cl2NO5/c1-2-31-16-8-5-14(6-9-16)21-20(22(28)15-7-10-18(25)19(26)12-15)23(29)24(30)27(21)13-17-4-3-11-32-17/h3-12,21,28H,2,13H2,1H3/b22-20-
• InChIKey: IOSZUBIJNDMMRM-XDOYNYLZSA-N
• XLogP: 5.61
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.32
LogP ≤ 5	5.61
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 (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108595258) is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2Cc2ccco2)cc1.

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

The InChIKey is IOSZUBIJNDMMRM-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H19Cl2NO5/c1-2-31-16-8-5-14(6-9-16)21-20(22(28)15-7-10-18(25)19(26)12-15)23(29)24(30)27(21)13-17-4-3-11-32-17/h3-12,21,28H,2,13H2,1H3/b22-20-.

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

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 472.32 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108595258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).