(5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

C26H17BrF3N3O8 — CID 126097755

About (5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126097755) has the molecular formula C26H17BrF3N3O8 and a molecular weight of 636.33 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126097755
• Molecular Formula: C26H17BrF3N3O8
• Molecular Weight: 636.33 g/mol
• Exact Mass: 635.02
• IUPAC Name: (5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H17BrF3N3O8/c1-2-40-21-11-13(9-17-23(35)31-25(37)32(24(17)36)15-4-6-16(34)7-5-15)10-18(27)22(21)41-20-8-3-14(26(28,29)30)12-19(20)33(38)39/h3-12,34H,2H2,1H3,(H,31,35,37)/b17-9+
• InChIKey: QGAXDONRMXIXDI-RQZCQDPDSA-N
• XLogP: 5.94
• TPSA: 148.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.33
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}, {'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 (5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126097755) is (5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of (5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is QGAXDONRMXIXDI-RQZCQDPDSA-N. The full InChI is InChI=1S/C26H17BrF3N3O8/c1-2-40-21-11-13(9-17-23(35)31-25(37)32(24(17)36)15-4-6-16(34)7-5-15)10-18(27)22(21)41-20-8-3-14(26(28,29)30)12-19(20)33(38)39/h3-12,34H,2H2,1H3,(H,31,35,37)/b17-9+.

What are the key properties of (5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 636.33 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126097755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).