N-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide

C28H27N3O6 — CID 108593609

About N-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide

N-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108593609) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108593609
• Molecular Formula: C28H27N3O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.19
• IUPAC Name: N-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccncc2)c(OCC)c1
• InChI: InChI=1S/C28H27N3O6/c1-4-36-21-10-11-22(23(16-21)37-5-2)26(33)24-25(18-12-14-29-15-13-18)31(28(35)27(24)34)20-8-6-19(7-9-20)30-17(3)32/h6-16,25,33H,4-5H2,1-3H3,(H,30,32)/b26-24-
• InChIKey: DXXSITASKYARES-LCUIJRPUSA-N
• XLogP: 4.46
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
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 N-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide (CID 108593609) is N-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccncc2)c(OCC)c1.

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

The InChIKey is DXXSITASKYARES-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-4-36-21-10-11-22(23(16-21)37-5-2)26(33)24-25(18-12-14-29-15-13-18)31(28(35)27(24)34)20-8-6-19(7-9-20)30-17(3)32/h6-16,25,33H,4-5H2,1-3H3,(H,30,32)/b26-24-.

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

N-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 501.54 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108593609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).