9-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

C29H28BrN3O8 — CID 126083562

About 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

9-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 126083562) has the molecular formula C29H28BrN3O8 and a molecular weight of 626.46 g/mol. Its IUPAC name is 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
• PubChem CID: 126083562
• Molecular Formula: C29H28BrN3O8
• Molecular Weight: 626.46 g/mol
• Exact Mass: 625.11
• IUPAC Name: 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
• SMILES: CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H28BrN3O8/c1-3-31-19-7-5-9-22(34)27(19)26(28-20(31)8-6-10-23(28)35)16-13-18(30)29(25(14-16)40-4-2)41-24-12-11-17(32(36)37)15-21(24)33(38)39/h11-15,26H,3-10H2,1-2H3
• InChIKey: CUAGFMLLHLMTQL-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 142.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.46
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 126083562) is 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

What is the SMILES notation for 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?

The canonical SMILES for 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is CUAGFMLLHLMTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN3O8/c1-3-31-19-7-5-9-22(34)27(19)26(28-20(31)8-6-10-23(28)35)16-13-18(30)29(25(14-16)40-4-2)41-24-12-11-17(32(36)37)15-21(24)33(38)39/h11-15,26H,3-10H2,1-2H3.

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

9-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 626.46 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126083562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).