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

C26H16BrClF3N3O7 — CID 126087125

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

(5E)-1-(4-bromophenyl)-5-[[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126087125) has the molecular formula C26H16BrClF3N3O7 and a molecular weight of 654.78 g/mol. Its IUPAC name is (5E)-1-(4-bromophenyl)-5-[[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(4-bromophenyl)-5-[[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126087125
• Molecular Formula: C26H16BrClF3N3O7
• Molecular Weight: 654.78 g/mol
• Exact Mass: 652.98
• IUPAC Name: (5E)-1-(4-bromophenyl)-5-[[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H16BrClF3N3O7/c1-2-40-21-11-13(9-17-23(35)32-25(37)33(24(17)36)16-6-4-15(27)5-7-16)10-18(28)22(21)41-20-8-3-14(26(29,30)31)12-19(20)34(38)39/h3-12H,2H2,1H3,(H,32,35,37)/b17-9+
• InChIKey: MQVHHQWVVVMEJA-RQZCQDPDSA-N
• XLogP: 6.89
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.78
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-1-(4-bromophenyl)-5-[[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(4-bromophenyl)-5-[[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126087125) is (5E)-1-(4-bromophenyl)-5-[[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

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

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

The InChIKey is MQVHHQWVVVMEJA-RQZCQDPDSA-N. The full InChI is InChI=1S/C26H16BrClF3N3O7/c1-2-40-21-11-13(9-17-23(35)32-25(37)33(24(17)36)16-6-4-15(27)5-7-16)10-18(28)22(21)41-20-8-3-14(26(29,30)31)12-19(20)34(38)39/h3-12H,2H2,1H3,(H,32,35,37)/b17-9+.

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

(5E)-1-(4-bromophenyl)-5-[[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 654.78 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-bromophenyl)-5-[[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126087125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).