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

C28H26N2O7 — CID 108673998

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

propan-2-yl 4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate (PubChem CID 108673998) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is propan-2-yl 4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
• PubChem CID: 108673998
• Molecular Formula: C28H26N2O7
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.17
• IUPAC Name: propan-2-yl 4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2ccncc2)c(OC)c1
• InChI: InChI=1S/C28H26N2O7/c1-16(2)37-28(34)18-5-7-19(8-6-18)30-24(17-11-13-29-14-12-17)23(26(32)27(30)33)25(31)21-10-9-20(35-3)15-22(21)36-4/h5-16,24,31H,1-4H3/b25-23-
• InChIKey: IOCZLJNVMXULMR-BZZOAKBMSA-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-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?

The IUPAC name of propan-2-yl 4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate (CID 108673998) is propan-2-yl 4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate.

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

The canonical SMILES for propan-2-yl 4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2ccncc2)c(OC)c1.

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

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

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

propan-2-yl 4-[(4Z)-4-[(2,4-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-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108673998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).