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

C32H32ClF3N2O5 — CID 126091662

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

9-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126091662) has the molecular formula C32H32ClF3N2O5 and a molecular weight of 617.06 g/mol. Its IUPAC name is 9-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126091662
• Molecular Formula: C32H32ClF3N2O5
• Molecular Weight: 617.06 g/mol
• Exact Mass: 616.20
• IUPAC Name: 9-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C32H32ClF3N2O5/c1-6-37-21-13-30(2,3)15-23(39)28(21)27(29-22(37)14-31(4,5)16-24(29)40)17-7-9-25(19(33)11-17)43-26-10-8-18(32(34,35)36)12-20(26)38(41)42/h7-12,27H,6,13-16H2,1-5H3
• InChIKey: SAFWUXXYGSYJKQ-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.06
LogP ≤ 5	8.76
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-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126091662) is 9-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

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

The canonical SMILES for 9-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)C2=C1CC(C)(C)CC2=O.

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

The InChIKey is SAFWUXXYGSYJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N2O5/c1-6-37-21-13-30(2,3)15-23(39)28(21)27(29-22(37)14-31(4,5)16-24(29)40)17-7-9-25(19(33)11-17)43-26-10-8-18(32(34,35)36)12-20(26)38(41)42/h7-12,27H,6,13-16H2,1-5H3.

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

9-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 617.06 g/mol, XLogP of 8.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126091662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).