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

C25H14Cl2F3N3O7 — CID 126087725

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

(5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126087725) has the molecular formula C25H14Cl2F3N3O7 and a molecular weight of 596.30 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126087725
• Molecular Formula: C25H14Cl2F3N3O7
• Molecular Weight: 596.30 g/mol
• Exact Mass: 595.02
• IUPAC Name: (5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H14Cl2F3N3O7/c1-39-20-9-12(7-16-22(34)31-24(36)32(23(16)35)15-4-2-3-14(26)11-15)8-17(27)21(20)40-19-6-5-13(25(28,29)30)10-18(19)33(37)38/h2-11H,1H3,(H,31,34,36)/b16-7+
• InChIKey: NVCDXDHKGLSLCX-FRKPEAEDSA-N
• XLogP: 6.39
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.30
LogP ≤ 5	6.39
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)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione (CID 126087725) is (5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

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

The InChIKey is NVCDXDHKGLSLCX-FRKPEAEDSA-N. The full InChI is InChI=1S/C25H14Cl2F3N3O7/c1-39-20-9-12(7-16-22(34)31-24(36)32(23(16)35)15-4-2-3-14(26)11-15)8-17(27)21(20)40-19-6-5-13(25(28,29)30)10-18(19)33(37)38/h2-11H,1H3,(H,31,34,36)/b16-7+.

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

(5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 596.30 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126087725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).