(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

C29H27F3N2O4 — CID 108692690

About (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108692690) has the molecular formula C29H27F3N2O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 108692690
• Molecular Formula: C29H27F3N2O4
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.19
• IUPAC Name: (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2c2cccnc2)cc1
• InChI: InChI=1S/C29H27F3N2O4/c1-2-3-4-15-38-23-12-10-20(11-13-23)26(35)24-25(21-8-6-14-33-17-21)34(28(37)27(24)36)18-19-7-5-9-22(16-19)29(30,31)32/h5-14,16-17,25,35H,2-4,15,18H2,1H3/b26-24+
• InChIKey: ZQFCISBAGISYLO-SHHOIMCASA-N
• XLogP: 6.29
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	6.29
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': 'Aliphatic_long_chain', '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-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (CID 108692690) is (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccc(C(F)(F)F)c3)C2c2cccnc2)cc1.

What is the InChIKey of (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

The InChIKey is ZQFCISBAGISYLO-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27F3N2O4/c1-2-3-4-15-38-23-12-10-20(11-13-23)26(35)24-25(21-8-6-14-33-17-21)34(28(37)27(24)36)18-19-7-5-9-22(16-19)29(30,31)32/h5-14,16-17,25,35H,2-4,15,18H2,1H3/b26-24+.

What are the key properties of (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 524.54 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108692690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).