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

C25H14Cl2F3N3O6 — CID 126085104

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

(5E)-1-(3-chloro-4-methylphenyl)-5-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126085104) has the molecular formula C25H14Cl2F3N3O6 and a molecular weight of 580.30 g/mol. Its IUPAC name is (5E)-1-(3-chloro-4-methylphenyl)-5-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126085104
• Molecular Formula: C25H14Cl2F3N3O6
• Molecular Weight: 580.30 g/mol
• Exact Mass: 579.02
• IUPAC Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)ccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2=O)cc1Cl
• InChI: InChI=1S/C25H14Cl2F3N3O6/c1-12-2-5-16(11-18(12)27)32-23(35)17(22(34)31-24(32)36)9-13-8-15(26)4-7-20(13)39-21-6-3-14(25(28,29)30)10-19(21)33(37)38/h2-11H,1H3,(H,31,34,36)/b17-9+
• InChIKey: JMXKZEQNNAVDEY-RQZCQDPDSA-N
• XLogP: 6.69
• 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	580.30
LogP ≤ 5	6.69
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)-1-(3-chloro-4-methylphenyl)-5-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chloro-4-methylphenyl)-5-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126085104) is (5E)-1-(3-chloro-4-methylphenyl)-5-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(3-chloro-4-methylphenyl)-5-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)ccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C2=O)cc1Cl.

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

The InChIKey is JMXKZEQNNAVDEY-RQZCQDPDSA-N. The full InChI is InChI=1S/C25H14Cl2F3N3O6/c1-12-2-5-16(11-18(12)27)32-23(35)17(22(34)31-24(32)36)9-13-8-15(26)4-7-20(13)39-21-6-3-14(25(28,29)30)10-19(21)33(37)38/h2-11H,1H3,(H,31,34,36)/b17-9+.

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

(5E)-1-(3-chloro-4-methylphenyl)-5-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 580.30 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-4-methylphenyl)-5-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126085104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).