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

C29H27F3N2O6 — CID 126094629

About 10-ethyl-9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

10-ethyl-9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 126094629) has the molecular formula C29H27F3N2O6 and a molecular weight of 556.54 g/mol. Its IUPAC name is 10-ethyl-9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 10-ethyl-9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
• PubChem CID: 126094629
• Molecular Formula: C29H27F3N2O6
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.18
• IUPAC Name: 10-ethyl-9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
• SMILES: CCN1C2=C(C(=O)CCC2)C(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)C2=C1CCCC2=O
• InChI: InChI=1S/C29H27F3N2O6/c1-3-33-18-6-4-8-21(35)27(18)26(28-19(33)7-5-9-22(28)36)16-10-12-24(25(14-16)39-2)40-23-13-11-17(29(30,31)32)15-20(23)34(37)38/h10-15,26H,3-9H2,1-2H3
• InChIKey: WMPVQAMHQULPAF-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 10-ethyl-9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?

The IUPAC name of 10-ethyl-9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 126094629) is 10-ethyl-9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

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

The canonical SMILES for 10-ethyl-9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is CCN1C2=C(C(=O)CCC2)C(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)C2=C1CCCC2=O.

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

The InChIKey is WMPVQAMHQULPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O6/c1-3-33-18-6-4-8-21(35)27(18)26(28-19(33)7-5-9-22(28)36)16-10-12-24(25(14-16)39-2)40-23-13-11-17(29(30,31)32)15-20(23)34(37)38/h10-15,26H,3-9H2,1-2H3.

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

10-ethyl-9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 556.54 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-ethyl-9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126094629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).