N-[3-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide

C26H21Cl2N3O6 — CID 108594095

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

N-[3-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108594095) has the molecular formula C26H21Cl2N3O6 and a molecular weight of 542.38 g/mol. Its IUPAC name is N-[3-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108594095
• Molecular Formula: C26H21Cl2N3O6
• Molecular Weight: 542.38 g/mol
• Exact Mass: 541.08
• IUPAC Name: N-[3-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
• SMILES: COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2ccncc2)c(OC)c1Cl
• InChI: InChI=1S/C26H21Cl2N3O6/c1-13(32)30-15-5-4-6-16(11-15)31-21(14-7-9-29-10-8-14)19(23(34)26(31)35)22(33)17-12-18(27)25(37-3)20(28)24(17)36-2/h4-12,21,33H,1-3H3,(H,30,32)/b22-19+
• InChIKey: LPPNZNOSWLJHHP-ZBJSNUHESA-N
• XLogP: 4.99
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.38
LogP ≤ 5	4.99
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-[3-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide (CID 108594095) is N-[3-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2ccncc2)c(OC)c1Cl.

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

The InChIKey is LPPNZNOSWLJHHP-ZBJSNUHESA-N. The full InChI is InChI=1S/C26H21Cl2N3O6/c1-13(32)30-15-5-4-6-16(11-15)31-21(14-7-9-29-10-8-14)19(23(34)26(31)35)22(33)17-12-18(27)25(37-3)20(28)24(17)36-2/h4-12,21,33H,1-3H3,(H,30,32)/b22-19+.

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

N-[3-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 542.38 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108594095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).