(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione

C26H24ClNO6 — CID 108608340

About (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108608340) has the molecular formula C26H24ClNO6 and a molecular weight of 481.93 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108608340
• Molecular Formula: C26H24ClNO6
• Molecular Weight: 481.93 g/mol
• Exact Mass: 481.13
• IUPAC Name: (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cc(OCC)ccc3Cl)C2c2ccco2)cc1
• InChI: InChI=1S/C26H24ClNO6/c1-3-32-17-9-7-16(8-10-17)15-28-23(21-6-5-13-34-21)22(25(30)26(28)31)24(29)19-14-18(33-4-2)11-12-20(19)27/h5-14,23,29H,3-4,15H2,1-2H3/b24-22-
• InChIKey: YEQNLUSSKWSVIN-GYHWCHFESA-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 (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108608340) is (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cc(OCC)ccc3Cl)C2c2ccco2)cc1.

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

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

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

(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)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 (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108608340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).