(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C26H24ClNO7S — CID 108687011

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108687011) has the molecular formula C26H24ClNO7S and a molecular weight of 530.00 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108687011
• Molecular Formula: C26H24ClNO7S
• Molecular Weight: 530.00 g/mol
• Exact Mass: 529.10
• IUPAC Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)c(OC)c3)C2c2sccc2C)c(OC)cc1Cl
• InChI: InChI=1S/C26H24ClNO7S/c1-13-8-9-36-25(13)22-21(23(29)15-11-19(34-4)16(27)12-18(15)33-3)24(30)26(31)28(22)14-6-7-17(32-2)20(10-14)35-5/h6-12,22,29H,1-5H3/b23-21+
• InChIKey: BPCWPZODNINHCH-XTQSDGFTSA-N
• XLogP: 5.37
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.00
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108687011) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)c(OC)c3)C2c2sccc2C)c(OC)cc1Cl.

What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The InChIKey is BPCWPZODNINHCH-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H24ClNO7S/c1-13-8-9-36-25(13)22-21(23(29)15-11-19(34-4)16(27)12-18(15)33-3)24(30)26(31)28(22)14-6-7-17(32-2)20(10-14)35-5/h6-12,22,29H,1-5H3/b23-21+.

What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 530.00 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108687011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).