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

C28H21FN2O3 — CID 108590405

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

(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590405) has the molecular formula C28H21FN2O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108590405
• Molecular Formula: C28H21FN2O3
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.15
• IUPAC Name: (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCc2ccc(F)cc2)C(c2ccccn2)/C1=C(/O)c1cccc2ccccc12
• InChI: InChI=1S/C28H21FN2O3/c29-20-13-11-18(12-14-20)15-17-31-25(23-10-3-4-16-30-23)24(27(33)28(31)34)26(32)22-9-5-7-19-6-1-2-8-21(19)22/h1-14,16,25,32H,15,17H2/b26-24-
• InChIKey: GVZHNXYOWJGVKE-LCUIJRPUSA-N
• XLogP: 5.04
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	5.04
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-(4-fluorophenyl)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590405) is (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CCc2ccc(F)cc2)C(c2ccccn2)/C1=C(/O)c1cccc2ccccc12.

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

The InChIKey is GVZHNXYOWJGVKE-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H21FN2O3/c29-20-13-11-18(12-14-20)15-17-31-25(23-10-3-4-16-30-23)24(27(33)28(31)34)26(32)22-9-5-7-19-6-1-2-8-21(19)22/h1-14,16,25,32H,15,17H2/b26-24-.

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

(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 452.49 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).