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

C31H32N2O6 — CID 108672583

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

propyl 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (PubChem CID 108672583) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is propyl 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propyl 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
• PubChem CID: 108672583
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: propyl 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
• SMILES: CCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)c(C(C)C)c3)C2c2ccccn2)cc1
• InChI: InChI=1S/C31H32N2O6/c1-5-17-39-31(37)20-10-13-22(14-11-20)33-27(24-9-7-8-16-32-24)26(29(35)30(33)36)28(34)21-12-15-25(38-6-2)23(18-21)19(3)4/h7-16,18-19,27,34H,5-6,17H2,1-4H3/b28-26-
• InChIKey: BUZDVXCAADPSCP-SGEDCAFJSA-N
• XLogP: 5.80
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.80
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 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?

The IUPAC name of propyl 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (CID 108672583) is propyl 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

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

The canonical SMILES for propyl 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)c(C(C)C)c3)C2c2ccccn2)cc1.

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

The InChIKey is BUZDVXCAADPSCP-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-5-17-39-31(37)20-10-13-22(14-11-20)33-27(24-9-7-8-16-32-24)26(29(35)30(33)36)28(34)21-12-15-25(38-6-2)23(18-21)19(3)4/h7-16,18-19,27,34H,5-6,17H2,1-4H3/b28-26-.

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

propyl 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate has a molecular weight of 528.61 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108672583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).