5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C26H23ClN2O4 — CID 5204360

About 5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 5204360) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 5204360
• Molecular Formula: C26H23ClN2O4
• Molecular Weight: 462.93 g/mol
• Exact Mass: 462.13
• IUPAC Name: 5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(Cl)cc2)c(C)c1
• InChI: InChI=1S/C26H23ClN2O4/c1-3-33-20-10-11-21(16(2)13-20)24(30)22-23(18-6-8-19(27)9-7-18)29(26(32)25(22)31)15-17-5-4-12-28-14-17/h4-14,23,30H,3,15H2,1-2H3
• InChIKey: PYCIKUXLHAHRCZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 79.73 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	462.93
LogP ≤ 5	5.06
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 5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 5204360) is 5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(Cl)cc2)c(C)c1.

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

The InChIKey is PYCIKUXLHAHRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-3-33-20-10-11-21(16(2)13-20)24(30)22-23(18-6-8-19(27)9-7-18)29(26(32)25(22)31)15-17-5-4-12-28-14-17/h4-14,23,30H,3,15H2,1-2H3.

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

5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 462.93 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5204360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).