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

C29H30N2O4 — CID 5062343

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

4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 5062343) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 5062343
• Molecular Formula: C29H30N2O4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.22
• IUPAC Name: 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)cc1C
• InChI: InChI=1S/C29H30N2O4/c1-5-35-24-13-12-23(15-19(24)4)27(32)25-26(22-10-8-21(9-11-22)18(2)3)31(29(34)28(25)33)17-20-7-6-14-30-16-20/h6-16,18,26,32H,5,17H2,1-4H3
• InChIKey: CPVJDOBNKSJETK-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.53
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 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 5062343) is 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)cc1C.

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

The InChIKey is CPVJDOBNKSJETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-5-35-24-13-12-23(15-19(24)4)27(32)25-26(22-10-8-21(9-11-22)18(2)3)31(29(34)28(25)33)17-20-7-6-14-30-16-20/h6-16,18,26,32H,5,17H2,1-4H3.

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

4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 470.57 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5062343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).