(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C26H19F3N2O7 — CID 98329717

About (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 98329717) has the molecular formula C26H19F3N2O7 and a molecular weight of 528.44 g/mol. Its IUPAC name is (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 98329717
• Molecular Formula: C26H19F3N2O7
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.11
• IUPAC Name: (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1
• InChI: InChI=1S/C26H19F3N2O7/c1-37-18-10-11-19(20(13-18)38-2)22-21(23(32)14-6-8-16(9-7-14)31(35)36)24(33)25(34)30(22)17-5-3-4-15(12-17)26(27,28)29/h3-13,22,32H,1-2H3/b23-21+/t22-/m1/s1
• InChIKey: RZMFZJNXDCJEBC-HOGKFDNTSA-N
• XLogP: 5.26
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	5.26
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 (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 98329717) is (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1.

What is the InChIKey of (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is RZMFZJNXDCJEBC-HOGKFDNTSA-N. The full InChI is InChI=1S/C26H19F3N2O7/c1-37-18-10-11-19(20(13-18)38-2)22-21(23(32)14-6-8-16(9-7-14)31(35)36)24(33)25(34)30(22)17-5-3-4-15(12-17)26(27,28)29/h3-13,22,32H,1-2H3/b23-21+/t22-/m1/s1.

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

(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 528.44 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98329717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).