propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate

C28H26N2O7 — CID 108674033

About propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate

propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate (PubChem CID 108674033) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
• PubChem CID: 108674033
• Molecular Formula: C28H26N2O7
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.17
• IUPAC Name: propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
• SMILES: COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1c1ccncc1
• InChI: InChI=1S/C28H26N2O7/c1-16(2)37-28(34)18-8-10-19(11-9-18)30-24(17-12-14-29-15-13-17)23(26(32)27(30)33)25(31)22-20(35-3)6-5-7-21(22)36-4/h5-16,24,31H,1-4H3/b25-23+
• InChIKey: ZGNQHSNQSVQIGG-WJTDDFOZSA-N
• XLogP: 4.29
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	4.29
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 propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?

The IUPAC name of propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate (CID 108674033) is propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate.

What is the SMILES notation for propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?

The canonical SMILES for propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate is COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1c1ccncc1.

What is the InChIKey of propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?

The InChIKey is ZGNQHSNQSVQIGG-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-16(2)37-28(34)18-8-10-19(11-9-18)30-24(17-12-14-29-15-13-17)23(26(32)27(30)33)25(31)22-20(35-3)6-5-7-21(22)36-4/h5-16,24,31H,1-4H3/b25-23+.

What are the key properties of propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?

propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate has a molecular weight of 502.52 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108674033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).