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

C33H36BrN3O8 — CID 126097825

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

9-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126097825) has the molecular formula C33H36BrN3O8 and a molecular weight of 682.57 g/mol. Its IUPAC name is 9-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126097825
• Molecular Formula: C33H36BrN3O8
• Molecular Weight: 682.57 g/mol
• Exact Mass: 681.17
• IUPAC Name: 9-[5-bromo-2-(2,4-dinitrophenoxy)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(c2cc(Br)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C33H36BrN3O8/c1-32(2)15-23-30(25(38)17-32)29(31-24(35(23)11-6-12-44-5)16-33(3,4)18-26(31)39)21-13-19(34)7-9-27(21)45-28-10-8-20(36(40)41)14-22(28)37(42)43/h7-10,13-14,29H,6,11-12,15-18H2,1-5H3
• InChIKey: QSMLHBRLWKFMRT-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 142.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.57
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 9-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126097825) is 9-[5-bromo-2-(2,4-dinitrophenoxy)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-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The canonical SMILES for 9-[5-bromo-2-(2,4-dinitrophenoxy)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(c2cc(Br)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2=C1CC(C)(C)CC2=O.

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

The InChIKey is QSMLHBRLWKFMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrN3O8/c1-32(2)15-23-30(25(38)17-32)29(31-24(35(23)11-6-12-44-5)16-33(3,4)18-26(31)39)21-13-19(34)7-9-27(21)45-28-10-8-20(36(40)41)14-22(28)37(42)43/h7-10,13-14,29H,6,11-12,15-18H2,1-5H3.

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

9-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 682.57 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126097825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).