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

C27H20N2O3 — CID 108625576

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

(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108625576) has the molecular formula C27H20N2O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108625576
• Molecular Formula: C27H20N2O3
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.15
• IUPAC Name: (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccccn2)c1
• InChI: InChI=1S/C27H20N2O3/c1-17-8-6-11-19(16-17)29-24(22-14-4-5-15-28-22)23(26(31)27(29)32)25(30)21-13-7-10-18-9-2-3-12-20(18)21/h2-16,24,30H,1H3/b25-23-
• InChIKey: FOMKAFXAXJEHOM-BZZOAKBMSA-N
• XLogP: 5.17
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	5.17
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)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108625576) is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccccn2)c1.

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

The InChIKey is FOMKAFXAXJEHOM-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H20N2O3/c1-17-8-6-11-19(16-17)29-24(22-14-4-5-15-28-22)23(26(31)27(29)32)25(30)21-13-7-10-18-9-2-3-12-20(18)21/h2-16,24,30H,1H3/b25-23-.

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

(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 420.47 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108625576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).