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

C24H11Cl2F4N3O6 — CID 126087797

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

(5E)-5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126087797) has the molecular formula C24H11Cl2F4N3O6 and a molecular weight of 584.27 g/mol. Its IUPAC name is (5E)-5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126087797
• Molecular Formula: C24H11Cl2F4N3O6
• Molecular Weight: 584.27 g/mol
• Exact Mass: 583.00
• IUPAC Name: (5E)-5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H11Cl2F4N3O6/c25-13-7-11(8-16-21(34)31-23(36)32(22(16)35)15-4-2-14(27)3-5-15)20(17(26)10-13)39-19-6-1-12(24(28,29)30)9-18(19)33(37)38/h1-10H,(H,31,34,36)/b16-8+
• InChIKey: PDBHTRDBKTUWIJ-LZYBPNLTSA-N
• XLogP: 6.52
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.27
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5E)-5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 126087797) is (5E)-5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

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

The InChIKey is PDBHTRDBKTUWIJ-LZYBPNLTSA-N. The full InChI is InChI=1S/C24H11Cl2F4N3O6/c25-13-7-11(8-16-21(34)31-23(36)32(22(16)35)15-4-2-14(27)3-5-15)20(17(26)10-13)39-19-6-1-12(24(28,29)30)9-18(19)33(37)38/h1-10H,(H,31,34,36)/b16-8+.

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

(5E)-5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 584.27 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126087797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).