(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C24H19Cl2NO5S — CID 108610447

About (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108610447) has the molecular formula C24H19Cl2NO5S and a molecular weight of 504.39 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108610447
• Molecular Formula: C24H19Cl2NO5S
• Molecular Weight: 504.39 g/mol
• Exact Mass: 503.04
• IUPAC Name: (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3)C2c2sccc2C)cc1
• InChI: InChI=1S/C24H19Cl2NO5S/c1-12-8-9-33-23(12)19-18(20(28)13-10-16(25)22(32-3)17(26)11-13)21(29)24(30)27(19)14-4-6-15(31-2)7-5-14/h4-11,19,28H,1-3H3/b20-18-
• InChIKey: ZGBMWZPRCHFAHK-ZZEZOPTASA-N
• XLogP: 6.01
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.39
LogP ≤ 5	6.01
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-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108610447) is (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3)C2c2sccc2C)cc1.

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

The InChIKey is ZGBMWZPRCHFAHK-ZZEZOPTASA-N. The full InChI is InChI=1S/C24H19Cl2NO5S/c1-12-8-9-33-23(12)19-18(20(28)13-10-16(25)22(32-3)17(26)11-13)21(29)24(30)27(19)14-4-6-15(31-2)7-5-14/h4-11,19,28H,1-3H3/b20-18-.

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

(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 504.39 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108610447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).