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

C28H26N2O7 — CID 108673040

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

ethyl 2-[4-[(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108673040) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is ethyl 2-[4-[(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108673040
• Molecular Formula: C28H26N2O7
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.17
• IUPAC Name: ethyl 2-[4-[(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(OC)c3)C2c2cccnc2)cc1
• InChI: InChI=1S/C28H26N2O7/c1-4-37-23(31)14-17-7-10-20(11-8-17)30-25(19-6-5-13-29-16-19)24(27(33)28(30)34)26(32)18-9-12-21(35-2)22(15-18)36-3/h5-13,15-16,25,32H,4,14H2,1-3H3/b26-24-
• InChIKey: TUFLLMFISDYEAX-LCUIJRPUSA-N
• XLogP: 3.83
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	3.83
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 2-[4-[(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate (CID 108673040) is ethyl 2-[4-[(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate.

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

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

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

The InChIKey is TUFLLMFISDYEAX-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-4-37-23(31)14-17-7-10-20(11-8-17)30-25(19-6-5-13-29-16-19)24(27(33)28(30)34)26(32)18-9-12-21(35-2)22(15-18)36-3/h5-13,15-16,25,32H,4,14H2,1-3H3/b26-24-.

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

ethyl 2-[4-[(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 502.52 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108673040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).