(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C26H25NO5S — CID 108578564

About (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108578564) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108578564
• Molecular Formula: C26H25NO5S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.15
• IUPAC Name: (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccccc2OC)cc1C
• InChI: InChI=1S/C26H25NO5S/c1-4-32-20-12-11-17(14-16(20)2)24(28)22-23(19-9-5-6-10-21(19)31-3)27(26(30)25(22)29)15-18-8-7-13-33-18/h5-14,23,28H,4,15H2,1-3H3/b24-22+
• InChIKey: JPBQGESCAGXVTH-ZNTNEXAZSA-N
• XLogP: 5.09
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	5.09
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 (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108578564) is (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccccc2OC)cc1C.

What is the InChIKey of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is JPBQGESCAGXVTH-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-4-32-20-12-11-17(14-16(20)2)24(28)22-23(19-9-5-6-10-21(19)31-3)27(26(30)25(22)29)15-18-8-7-13-33-18/h5-14,23,28H,4,15H2,1-3H3/b24-22+.

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

(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 463.56 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108578564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).