(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

C26H21ClF3NO5 — CID 108696313

About (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108696313) has the molecular formula C26H21ClF3NO5 and a molecular weight of 519.90 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 108696313
• Molecular Formula: C26H21ClF3NO5
• Molecular Weight: 519.90 g/mol
• Exact Mass: 519.11
• IUPAC Name: (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2c2ccc(C)o2)c1
• InChI: InChI=1S/C26H21ClF3NO5/c1-3-35-17-8-9-19(27)18(12-17)23(32)21-22(20-10-7-14(2)36-20)31(25(34)24(21)33)13-15-5-4-6-16(11-15)26(28,29)30/h4-12,22,32H,3,13H2,1-2H3/b23-21-
• InChIKey: VXZLIQYWDWVGHN-LNVKXUELSA-N
• XLogP: 6.28
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.90
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (CID 108696313) is (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2c2ccc(C)o2)c1.

What is the InChIKey of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

The InChIKey is VXZLIQYWDWVGHN-LNVKXUELSA-N. The full InChI is InChI=1S/C26H21ClF3NO5/c1-3-35-17-8-9-19(27)18(12-17)23(32)21-22(20-10-7-14(2)36-20)31(25(34)24(21)33)13-15-5-4-6-16(11-15)26(28,29)30/h4-12,22,32H,3,13H2,1-2H3/b23-21-.

What are the key properties of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 519.90 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108696313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).