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

C29H28N2O6 — CID 108672558

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

propyl 3-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (PubChem CID 108672558) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is propyl 3-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propyl 3-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
• PubChem CID: 108672558
• Molecular Formula: C29H28N2O6
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.19
• IUPAC Name: propyl 3-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
• SMILES: CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)c(C)c3)C2c2ccccn2)c1
• InChI: InChI=1S/C29H28N2O6/c1-4-15-37-29(35)20-9-8-10-21(17-20)31-25(22-11-6-7-14-30-22)24(27(33)28(31)34)26(32)19-12-13-23(36-5-2)18(3)16-19/h6-14,16-17,25,32H,4-5,15H2,1-3H3/b26-24+
• InChIKey: VIFLBLHDRYGLDN-SHHOIMCASA-N
• XLogP: 4.98
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• 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 propyl 3-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?

The IUPAC name of propyl 3-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (CID 108672558) is propyl 3-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

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

The canonical SMILES for propyl 3-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)c(C)c3)C2c2ccccn2)c1.

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

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

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

propyl 3-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate has a molecular weight of 500.55 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108672558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).