(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione

C26H32N2O4 — CID 108631539

About (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108631539) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108631539
• Molecular Formula: C26H32N2O4
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.24
• IUPAC Name: (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCCC)C2c2cccnc2)cc1
• InChI: InChI=1S/C26H32N2O4/c1-3-5-7-16-28-23(20-10-9-15-27-18-20)22(25(30)26(28)31)24(29)19-11-13-21(14-12-19)32-17-8-6-4-2/h9-15,18,23,29H,3-8,16-17H2,1-2H3/b24-22-
• InChIKey: QWGXYMGVHWUJIQ-GYHWCHFESA-N
• XLogP: 5.26
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108631539) is (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCCC)C2c2cccnc2)cc1.

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

The InChIKey is QWGXYMGVHWUJIQ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H32N2O4/c1-3-5-7-16-28-23(20-10-9-15-27-18-20)22(25(30)26(28)31)24(29)19-11-13-21(14-12-19)32-17-8-6-4-2/h9-15,18,23,29H,3-8,16-17H2,1-2H3/b24-22-.

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

(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 436.55 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108631539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).