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

C31H33N3O7 — CID 126092131

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

9-[4-(2,4-dinitrophenoxy)phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126092131) has the molecular formula C31H33N3O7 and a molecular weight of 559.62 g/mol. Its IUPAC name is 9-[4-(2,4-dinitrophenoxy)phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[4-(2,4-dinitrophenoxy)phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126092131
• Molecular Formula: C31H33N3O7
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.23
• IUPAC Name: 9-[4-(2,4-dinitrophenoxy)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([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C31H33N3O7/c1-6-32-22-14-30(2,3)16-24(35)28(22)27(29-23(32)15-31(4,5)17-25(29)36)18-7-10-20(11-8-18)41-26-12-9-19(33(37)38)13-21(26)34(39)40/h7-13,27H,6,14-17H2,1-5H3
• InChIKey: ZEYQFUKRCBMUPJ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 132.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[4-(2,4-dinitrophenoxy)phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[4-(2,4-dinitrophenoxy)phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126092131) is 9-[4-(2,4-dinitrophenoxy)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-[4-(2,4-dinitrophenoxy)phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The canonical SMILES for 9-[4-(2,4-dinitrophenoxy)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([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C2=C1CC(C)(C)CC2=O.

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

The InChIKey is ZEYQFUKRCBMUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O7/c1-6-32-22-14-30(2,3)16-24(35)28(22)27(29-23(32)15-31(4,5)17-25(29)36)18-7-10-20(11-8-18)41-26-12-9-19(33(37)38)13-21(26)34(39)40/h7-13,27H,6,14-17H2,1-5H3.

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

9-[4-(2,4-dinitrophenoxy)phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 559.62 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,4-dinitrophenoxy)phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126092131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).