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

C24H20ClNO5 — CID 108654556

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

(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108654556) has the molecular formula C24H20ClNO5 and a molecular weight of 437.88 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108654556
• Molecular Formula: C24H20ClNO5
• Molecular Weight: 437.88 g/mol
• Exact Mass: 437.10
• IUPAC Name: (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccco2)c1
• InChI: InChI=1S/C24H20ClNO5/c1-13-6-4-7-18(14(13)2)26-21(19-8-5-11-31-19)20(23(28)24(26)29)22(27)16-12-15(30-3)9-10-17(16)25/h4-12,21,27H,1-3H3/b22-20-
• InChIKey: HBSQFQUIQYZVRM-XDOYNYLZSA-N
• XLogP: 5.18
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.88
LogP ≤ 5	5.18
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-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108654556) is (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is COc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccco2)c1.

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

The InChIKey is HBSQFQUIQYZVRM-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H20ClNO5/c1-13-6-4-7-18(14(13)2)26-21(19-8-5-11-31-19)20(23(28)24(26)29)22(27)16-12-15(30-3)9-10-17(16)25/h4-12,21,27H,1-3H3/b22-20-.

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

(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 437.88 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108654556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).