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

C23H15F3N2O7 — CID 108685895

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

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108685895) has the molecular formula C23H15F3N2O7 and a molecular weight of 488.37 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108685895
• Molecular Formula: C23H15F3N2O7
• Molecular Weight: 488.37 g/mol
• Exact Mass: 488.08
• IUPAC Name: (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C2/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)o1
• InChI: InChI=1S/C23H15F3N2O7/c1-12-2-11-17(34-12)19-18(20(29)13-3-5-15(6-4-13)28(32)33)21(30)22(31)27(19)14-7-9-16(10-8-14)35-23(24,25)26/h2-11,19,29H,1H3/b20-18-
• InChIKey: WXKAOJXOXSYYNQ-ZZEZOPTASA-N
• XLogP: 5.02
• TPSA: 123.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.37
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108685895) is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)o1.

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

The InChIKey is WXKAOJXOXSYYNQ-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H15F3N2O7/c1-12-2-11-17(34-12)19-18(20(29)13-3-5-15(6-4-13)28(32)33)21(30)22(31)27(19)14-7-9-16(10-8-14)35-23(24,25)26/h2-11,19,29H,1H3/b20-18-.

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

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 488.37 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108685895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).