(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C25H20F3NO6 — CID 108685779

About (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108685779) has the molecular formula C25H20F3NO6 and a molecular weight of 487.43 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108685779
• Molecular Formula: C25H20F3NO6
• Molecular Weight: 487.43 g/mol
• Exact Mass: 487.12
• IUPAC Name: (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(OC(F)(F)F)c3)C2c2ccc(C)o2)c(C)c1
• InChI: InChI=1S/C25H20F3NO6/c1-13-11-16(33-3)8-9-18(13)22(30)20-21(19-10-7-14(2)34-19)29(24(32)23(20)31)15-5-4-6-17(12-15)35-25(26,27)28/h4-12,21,30H,1-3H3/b22-20-
• InChIKey: XGDMFCRHKMNGEQ-XDOYNYLZSA-N
• XLogP: 5.43
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.43
LogP ≤ 5	5.43
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-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108685779) is (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(OC(F)(F)F)c3)C2c2ccc(C)o2)c(C)c1.

What is the InChIKey of (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is XGDMFCRHKMNGEQ-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H20F3NO6/c1-13-11-16(33-3)8-9-18(13)22(30)20-21(19-10-7-14(2)34-19)29(24(32)23(20)31)15-5-4-6-17(12-15)35-25(26,27)28/h4-12,21,30H,1-3H3/b22-20-.

What are the key properties of (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 487.43 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108685779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).