(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

C26H19F3N2O5 — CID 108692650

About (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108692650) has the molecular formula C26H19F3N2O5 and a molecular weight of 496.44 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 108692650
• Molecular Formula: C26H19F3N2O5
• Molecular Weight: 496.44 g/mol
• Exact Mass: 496.12
• IUPAC Name: (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)C(c2cccnc2)/C1=C(/O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H19F3N2O5/c27-26(28,29)18-5-1-3-15(11-18)14-31-22(17-4-2-8-30-13-17)21(24(33)25(31)34)23(32)16-6-7-19-20(12-16)36-10-9-35-19/h1-8,11-13,22,32H,9-10,14H2/b23-21-
• InChIKey: XBRUYGKUVGKQRS-LNVKXUELSA-N
• XLogP: 4.49
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (CID 108692650) is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)C(c2cccnc2)/C1=C(/O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

The InChIKey is XBRUYGKUVGKQRS-LNVKXUELSA-N. The full InChI is InChI=1S/C26H19F3N2O5/c27-26(28,29)18-5-1-3-15(11-18)14-31-22(17-4-2-8-30-13-17)21(24(33)25(31)34)23(32)16-6-7-19-20(12-16)36-10-9-35-19/h1-8,11-13,22,32H,9-10,14H2/b23-21-.

What are the key properties of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 496.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108692650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).