(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

C25H21Cl2NO5 — CID 108649348

About (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108649348) has the molecular formula C25H21Cl2NO5 and a molecular weight of 486.35 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108649348
• Molecular Formula: C25H21Cl2NO5
• Molecular Weight: 486.35 g/mol
• Exact Mass: 485.08
• IUPAC Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C(=O)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C25H21Cl2NO5/c1-3-14-6-8-15(9-7-14)21-20(22(29)18-11-16(26)12-19(27)24(18)32-2)23(30)25(31)28(21)13-17-5-4-10-33-17/h4-12,21,29H,3,13H2,1-2H3/b22-20+
• InChIKey: WDGZZAJIGZGFFV-LSDHQDQOSA-N
• XLogP: 5.78
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.35
LogP ≤ 5	5.78
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-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108649348) is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C(=O)C(=O)N2Cc2ccco2)cc1.

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

The InChIKey is WDGZZAJIGZGFFV-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H21Cl2NO5/c1-3-14-6-8-15(9-7-14)21-20(22(29)18-11-16(26)12-19(27)24(18)32-2)23(30)25(31)28(21)13-17-5-4-10-33-17/h4-12,21,29H,3,13H2,1-2H3/b22-20+.

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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 486.35 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108649348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).