(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C28H25F3N2O5 — CID 108706720

About (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108706720) has the molecular formula C28H25F3N2O5 and a molecular weight of 526.51 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108706720
• Molecular Formula: C28H25F3N2O5
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.17
• IUPAC Name: (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C28H25F3N2O5/c1-32(2)18-9-5-16(6-10-18)24-23(25(34)21-15-20(37-3)13-14-22(21)38-4)26(35)27(36)33(24)19-11-7-17(8-12-19)28(29,30)31/h5-15,24,34H,1-4H3/b25-23+
• InChIKey: WJLBHQLXNYUMMN-WJTDDFOZSA-N
• XLogP: 5.41
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	5.41
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 (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108706720) is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccc(N(C)C)cc2)c1.

What is the InChIKey of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is WJLBHQLXNYUMMN-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25F3N2O5/c1-32(2)18-9-5-16(6-10-18)24-23(25(34)21-15-20(37-3)13-14-22(21)38-4)26(35)27(36)33(24)19-11-7-17(8-12-19)28(29,30)31/h5-15,24,34H,1-4H3/b25-23+.

What are the key properties of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 526.51 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108706720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).