(5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C24H17F3N2O5 — CID 126248889

About (5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126248889) has the molecular formula C24H17F3N2O5 and a molecular weight of 470.40 g/mol. Its IUPAC name is (5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126248889
• Molecular Formula: C24H17F3N2O5
• Molecular Weight: 470.40 g/mol
• Exact Mass: 470.11
• IUPAC Name: (5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O
• InChI: InChI=1S/C24H17F3N2O5/c1-2-33-20-9-4-3-8-18(20)29-22(31)17(21(30)28-23(29)32)13-16-10-11-19(34-16)14-6-5-7-15(12-14)24(25,26)27/h3-13H,2H2,1H3,(H,28,30,32)/b17-13+
• InChIKey: XTQNPMXMNLJWPY-GHRIWEEISA-N
• XLogP: 5.03
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.40
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126248889) is (5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O.

What is the InChIKey of (5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is XTQNPMXMNLJWPY-GHRIWEEISA-N. The full InChI is InChI=1S/C24H17F3N2O5/c1-2-33-20-9-4-3-8-18(20)29-22(31)17(21(30)28-23(29)32)13-16-10-11-19(34-16)14-6-5-7-15(12-14)24(25,26)27/h3-13H,2H2,1H3,(H,28,30,32)/b17-13+.

What are the key properties of (5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 470.40 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126248889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).