propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate

C29H28N2O6 — CID 108674037

About propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate

propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate (PubChem CID 108674037) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
• PubChem CID: 108674037
• Molecular Formula: C29H28N2O6
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.19
• IUPAC Name: propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2ccncc2)cc1C
• InChI: InChI=1S/C29H28N2O6/c1-5-36-23-11-8-21(16-18(23)4)26(32)24-25(19-12-14-30-15-13-19)31(28(34)27(24)33)22-9-6-20(7-10-22)29(35)37-17(2)3/h6-17,25,32H,5H2,1-4H3/b26-24-
• InChIKey: YDUVMGCPGBESAQ-LCUIJRPUSA-N
• XLogP: 4.98
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?

The IUPAC name of propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate (CID 108674037) is propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate.

What is the SMILES notation for propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?

The canonical SMILES for propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2ccncc2)cc1C.

What is the InChIKey of propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?

The InChIKey is YDUVMGCPGBESAQ-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-5-36-23-11-8-21(16-18(23)4)26(32)24-25(19-12-14-30-15-13-19)31(28(34)27(24)33)22-9-6-20(7-10-22)29(35)37-17(2)3/h6-17,25,32H,5H2,1-4H3/b26-24-.

What are the key properties of propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?

propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate has a molecular weight of 500.55 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108674037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).