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

C30H18F3N3O6 — CID 126088650

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

5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126088650) has the molecular formula C30H18F3N3O6 and a molecular weight of 573.48 g/mol. Its IUPAC name is 5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 126088650
• Molecular Formula: C30H18F3N3O6
• Molecular Weight: 573.48 g/mol
• Exact Mass: 573.11
• IUPAC Name: 5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• SMILES: O=C1C(=Cc2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C30H18F3N3O6/c31-30(32,33)20-15-16-26(24(18-20)36(40)41)42-25-14-8-7-9-19(25)17-23-27(37)34(21-10-3-1-4-11-21)29(39)35(28(23)38)22-12-5-2-6-13-22/h1-18H
• InChIKey: PQHUOEHYASXQKX-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 110.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
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 5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 126088650) is 5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is O=C1C(=Cc2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C(=O)N1c1ccccc1.

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

The InChIKey is PQHUOEHYASXQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F3N3O6/c31-30(32,33)20-15-16-26(24(18-20)36(40)41)42-25-14-8-7-9-19(25)17-23-27(37)34(21-10-3-1-4-11-21)29(39)35(28(23)38)22-12-5-2-6-13-22/h1-18H.

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

5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 573.48 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126088650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).