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

C26H20F3NO6 — CID 126084114

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

9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 126084114) has the molecular formula C26H20F3NO6 and a molecular weight of 499.44 g/mol. Its IUPAC name is 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

• Compound Name: 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
• PubChem CID: 126084114
• Molecular Formula: C26H20F3NO6
• Molecular Weight: 499.44 g/mol
• Exact Mass: 499.12
• IUPAC Name: 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
• SMILES: O=C1CCCC2=C1C(c1cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c1)C1=C(CCCC1=O)O2
• InChI: InChI=1S/C26H20F3NO6/c27-26(28,29)15-10-11-20(17(13-15)30(33)34)35-16-5-1-4-14(12-16)23-24-18(31)6-2-8-21(24)36-22-9-3-7-19(32)25(22)23/h1,4-5,10-13,23H,2-3,6-9H2
• InChIKey: GAIGKGJLFPBMKH-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 95.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.44
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
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]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?

The IUPAC name of 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 126084114) is 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

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

The canonical SMILES for 9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is O=C1CCCC2=C1C(c1cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c1)C1=C(CCCC1=O)O2.

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

The InChIKey is GAIGKGJLFPBMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO6/c27-26(28,29)15-10-11-20(17(13-15)30(33)34)35-16-5-1-4-14(12-16)23-24-18(31)6-2-8-21(24)36-22-9-3-7-19(32)25(22)23/h1,4-5,10-13,23H,2-3,6-9H2.

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

9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 499.44 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 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]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 126084114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).