(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C25H18ClF3N2O6 — CID 108671992

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108671992) has the molecular formula C25H18ClF3N2O6 and a molecular weight of 534.87 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108671992
• Molecular Formula: C25H18ClF3N2O6
• Molecular Weight: 534.87 g/mol
• Exact Mass: 534.08
• IUPAC Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC(F)(F)F)c3)C2c2ccccn2)c(OC)cc1Cl
• InChI: InChI=1S/C25H18ClF3N2O6/c1-35-18-12-16(26)19(36-2)11-15(18)22(32)20-21(17-8-3-4-9-30-17)31(24(34)23(20)33)13-6-5-7-14(10-13)37-25(27,28)29/h3-12,21,32H,1-2H3/b22-20+
• InChIKey: JRIMZHXZKNRWOX-LSDHQDQOSA-N
• XLogP: 5.28
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.87
LogP ≤ 5	5.28
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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108671992) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC(F)(F)F)c3)C2c2ccccn2)c(OC)cc1Cl.

What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is JRIMZHXZKNRWOX-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H18ClF3N2O6/c1-35-18-12-16(26)19(36-2)11-15(18)22(32)20-21(17-8-3-4-9-30-17)31(24(34)23(20)33)13-6-5-7-14(10-13)37-25(27,28)29/h3-12,21,32H,1-2H3/b22-20+.

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

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 534.87 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108671992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).