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

C24H10Cl4F3N3O6 — CID 126098935

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

(5E)-5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126098935) has the molecular formula C24H10Cl4F3N3O6 and a molecular weight of 635.17 g/mol. Its IUPAC name is (5E)-5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126098935
• Molecular Formula: C24H10Cl4F3N3O6
• Molecular Weight: 635.17 g/mol
• Exact Mass: 632.93
• IUPAC Name: (5E)-5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1
• InChI: InChI=1S/C24H10Cl4F3N3O6/c25-14-3-2-12(9-15(14)26)33-22(36)13(21(35)32-23(33)37)5-10-6-16(27)20(17(28)7-10)40-19-4-1-11(24(29,30)31)8-18(19)34(38)39/h1-9H,(H,32,35,37)/b13-5+
• InChIKey: XCUWBXUEZPJQFK-WLRTZDKTSA-N
• XLogP: 7.69
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.17
LogP ≤ 5	7.69
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)-5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione (CID 126098935) is (5E)-5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1.

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

The InChIKey is XCUWBXUEZPJQFK-WLRTZDKTSA-N. The full InChI is InChI=1S/C24H10Cl4F3N3O6/c25-14-3-2-12(9-15(14)26)33-22(36)13(21(35)32-23(33)37)5-10-6-16(27)20(17(28)7-10)40-19-4-1-11(24(29,30)31)8-18(19)34(38)39/h1-9H,(H,32,35,37)/b13-5+.

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

(5E)-5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 635.17 g/mol, XLogP of 7.69, 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-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126098935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).