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

C26H16F2N2O3 — CID 108632358

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

(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108632358) has the molecular formula C26H16F2N2O3 and a molecular weight of 442.42 g/mol. Its IUPAC name is (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 108632358
• Molecular Formula: C26H16F2N2O3
• Molecular Weight: 442.42 g/mol
• Exact Mass: 442.11
• IUPAC Name: (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccncc2)/C1=C(/O)c1cccc2ccccc12
• InChI: InChI=1S/C26H16F2N2O3/c27-20-9-8-17(14-21(20)28)30-23(16-10-12-29-13-11-16)22(25(32)26(30)33)24(31)19-7-3-5-15-4-1-2-6-18(15)19/h1-14,23,31H/b24-22-
• InChIKey: MDYYRTUTZYQFNM-GYHWCHFESA-N
• XLogP: 5.14
• 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	442.42
LogP ≤ 5	5.14
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-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108632358) is (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccncc2)/C1=C(/O)c1cccc2ccccc12.

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

The InChIKey is MDYYRTUTZYQFNM-GYHWCHFESA-N. The full InChI is InChI=1S/C26H16F2N2O3/c27-20-9-8-17(14-21(20)28)30-23(16-10-12-29-13-11-16)22(25(32)26(30)33)24(31)19-7-3-5-15-4-1-2-6-18(15)19/h1-14,23,31H/b24-22-.

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

(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 442.42 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108632358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).