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

C31H32N2O6 — CID 108673018

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

ethyl 2-[4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108673018) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl 2-[4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108673018
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: ethyl 2-[4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)c(C(C)C)c3)C2c2cccnc2)cc1
• InChI: InChI=1S/C31H32N2O6/c1-5-38-25-14-11-21(17-24(25)19(3)4)29(35)27-28(22-8-7-15-32-18-22)33(31(37)30(27)36)23-12-9-20(10-13-23)16-26(34)39-6-2/h7-15,17-19,28,35H,5-6,16H2,1-4H3/b29-27-
• InChIKey: PTZLIQWSWNSQMX-OHYPFYFLSA-N
• XLogP: 5.34
• 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	5.34
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 ethyl 2-[4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate (CID 108673018) is ethyl 2-[4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate.

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

The canonical SMILES for ethyl 2-[4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)c(C(C)C)c3)C2c2cccnc2)cc1.

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

The InChIKey is PTZLIQWSWNSQMX-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-5-38-25-14-11-21(17-24(25)19(3)4)29(35)27-28(22-8-7-15-32-18-22)33(31(37)30(27)36)23-12-9-20(10-13-23)16-26(34)39-6-2/h7-15,17-19,28,35H,5-6,16H2,1-4H3/b29-27-.

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

ethyl 2-[4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 528.61 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108673018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).