(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C28H22N2O3 — CID 108626121

About (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108626121) has the molecular formula C28H22N2O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108626121
• Molecular Formula: C28H22N2O3
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.16
• IUPAC Name: (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2ccccn2)c1C
• InChI: InChI=1S/C28H22N2O3/c1-17-8-7-12-23(18(17)2)30-25(22-11-5-6-15-29-22)24(27(32)28(30)33)26(31)21-14-13-19-9-3-4-10-20(19)16-21/h3-16,25,31H,1-2H3/b26-24-
• InChIKey: MDNPAOXEMTUSTI-LCUIJRPUSA-N
• XLogP: 5.48
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108626121) is (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2ccccn2)c1C.

What is the InChIKey of (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is MDNPAOXEMTUSTI-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H22N2O3/c1-17-8-7-12-23(18(17)2)30-25(22-11-5-6-15-29-22)24(27(32)28(30)33)26(31)21-14-13-19-9-3-4-10-20(19)16-21/h3-16,25,31H,1-2H3/b26-24-.

What are the key properties of (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 434.50 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108626121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).