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

C35H39F3N2O7 — CID 126095558

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

9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126095558) has the molecular formula C35H39F3N2O7 and a molecular weight of 656.70 g/mol. Its IUPAC name is 9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126095558
• Molecular Formula: C35H39F3N2O7
• Molecular Weight: 656.70 g/mol
• Exact Mass: 656.27
• IUPAC Name: 9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C35H39F3N2O7/c1-33(2)16-23-31(25(41)18-33)30(32-24(39(23)12-7-13-45-5)17-34(3,4)19-26(32)42)20-8-10-28(29(14-20)46-6)47-27-11-9-21(35(36,37)38)15-22(27)40(43)44/h8-11,14-15,30H,7,12-13,16-19H2,1-6H3
• InChIKey: HYKTURSDZMQIAH-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 108.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126095558) is 9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

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

The canonical SMILES for 9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)C2=C1CC(C)(C)CC2=O.

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

The InChIKey is HYKTURSDZMQIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N2O7/c1-33(2)16-23-31(25(41)18-33)30(32-24(39(23)12-7-13-45-5)17-34(3,4)19-26(32)42)20-8-10-28(29(14-20)46-6)47-27-11-9-21(35(36,37)38)15-22(27)40(43)44/h8-11,14-15,30H,7,12-13,16-19H2,1-6H3.

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

9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 656.70 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126095558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).