ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate

C28H24N2O7 — CID 108692563

About ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate

ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate (PubChem CID 108692563) has the molecular formula C28H24N2O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
• PubChem CID: 108692563
• Molecular Formula: C28H24N2O7
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.16
• IUPAC Name: ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
• SMILES: CCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCCO4)C2c2cccnc2)cc1
• InChI: InChI=1S/C28H24N2O7/c1-2-35-28(34)18-7-5-17(6-8-18)16-30-24(20-4-3-11-29-15-20)23(26(32)27(30)33)25(31)19-9-10-21-22(14-19)37-13-12-36-21/h3-11,14-15,24,31H,2,12-13,16H2,1H3/b25-23-
• InChIKey: ZMXUQRYXYLVYAI-BZZOAKBMSA-N
• XLogP: 3.65
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?

The IUPAC name of ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate (CID 108692563) is ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate.

What is the SMILES notation for ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?

The canonical SMILES for ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCCO4)C2c2cccnc2)cc1.

What is the InChIKey of ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?

The InChIKey is ZMXUQRYXYLVYAI-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H24N2O7/c1-2-35-28(34)18-7-5-17(6-8-18)16-30-24(20-4-3-11-29-15-20)23(26(32)27(30)33)25(31)19-9-10-21-22(14-19)37-13-12-36-21/h3-11,14-15,24,31H,2,12-13,16H2,1H3/b25-23-.

What are the key properties of ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?

ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate has a molecular weight of 500.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108692563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).