9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

C26H21F3N2O5 — CID 126099335

About 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (PubChem CID 126099335) has the molecular formula C26H21F3N2O5 and a molecular weight of 498.46 g/mol. Its IUPAC name is 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
• PubChem CID: 126099335
• Molecular Formula: C26H21F3N2O5
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.14
• IUPAC Name: 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
• SMILES: O=C1CCCC2=C1C(c1cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C26H21F3N2O5/c27-26(28,29)15-10-11-22(19(13-15)31(34)35)36-16-5-1-4-14(12-16)23-24-17(6-2-8-20(24)32)30-18-7-3-9-21(33)25(18)23/h1,4-5,10-13,23,30H,2-3,6-9H2
• InChIKey: YIMWZIIHIRNYJM-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?

The IUPAC name of 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (CID 126099335) is 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

What is the SMILES notation for 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?

The canonical SMILES for 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is O=C1CCCC2=C1C(c1cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c1)C1=C(CCCC1=O)N2.

What is the InChIKey of 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?

The InChIKey is YIMWZIIHIRNYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O5/c27-26(28,29)15-10-11-22(19(13-15)31(34)35)36-16-5-1-4-14(12-16)23-24-17(6-2-8-20(24)32)30-18-7-3-9-21(33)25(18)23/h1,4-5,10-13,23,30H,2-3,6-9H2.

What are the key properties of 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?

9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione has a molecular weight of 498.46 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is sourced from PubChem (CID 126099335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).