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

C27H20N2O3 — CID 108591710

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

(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108591710) has the molecular formula C27H20N2O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108591710
• Molecular Formula: C27H20N2O3
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.15
• IUPAC Name: (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2cccnc2)cc1
• InChI: InChI=1S/C27H20N2O3/c1-17-11-13-19(14-12-17)25(30)23-24(20-8-5-15-28-16-20)29(27(32)26(23)31)22-10-4-7-18-6-2-3-9-21(18)22/h2-16,24,30H,1H3/b25-23+
• InChIKey: PUEFOIBXWOWIFB-WJTDDFOZSA-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 (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108591710) is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2cccnc2)cc1.

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

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

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

(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-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 (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108591710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).