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

C25H15ClF3N3O6 — CID 126097103

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

(5E)-1-(5-chloro-2-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126097103) has the molecular formula C25H15ClF3N3O6 and a molecular weight of 545.86 g/mol. Its IUPAC name is (5E)-1-(5-chloro-2-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(5-chloro-2-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126097103
• Molecular Formula: C25H15ClF3N3O6
• Molecular Weight: 545.86 g/mol
• Exact Mass: 545.06
• IUPAC Name: (5E)-1-(5-chloro-2-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O
• InChI: InChI=1S/C25H15ClF3N3O6/c1-13-6-8-16(26)12-18(13)31-23(34)17(22(33)30-24(31)35)10-14-4-2-3-5-20(14)38-21-9-7-15(25(27,28)29)11-19(21)32(36)37/h2-12H,1H3,(H,30,33,35)/b17-10+
• InChIKey: OHCSBFIZIGURBC-LICLKQGHSA-N
• XLogP: 6.03
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.86
LogP ≤ 5	6.03
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-(5-chloro-2-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(5-chloro-2-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126097103) is (5E)-1-(5-chloro-2-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(5-chloro-2-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O.

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

The InChIKey is OHCSBFIZIGURBC-LICLKQGHSA-N. The full InChI is InChI=1S/C25H15ClF3N3O6/c1-13-6-8-16(26)12-18(13)31-23(34)17(22(33)30-24(31)35)10-14-4-2-3-5-20(14)38-21-9-7-15(25(27,28)29)11-19(21)32(36)37/h2-12H,1H3,(H,30,33,35)/b17-10+.

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

(5E)-1-(5-chloro-2-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 545.86 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(5-chloro-2-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126097103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).