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

C31H32BrN3O7 — CID 126087584

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

9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126087584) has the molecular formula C31H32BrN3O7 and a molecular weight of 638.52 g/mol. Its IUPAC name is 9-[3-bromo-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-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126087584
• Molecular Formula: C31H32BrN3O7
• Molecular Weight: 638.52 g/mol
• Exact Mass: 637.14
• IUPAC Name: 9-[3-bromo-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-])c(Br)c2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C31H32BrN3O7/c1-6-33-21-13-30(2,3)15-23(36)28(21)27(29-22(33)14-31(4,5)16-24(29)37)17-7-9-25(19(32)11-17)42-26-10-8-18(34(38)39)12-20(26)35(40)41/h7-12,27H,6,13-16H2,1-5H3
• InChIKey: GQYFJBZIGGSFPD-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 132.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.52
LogP ≤ 5	7.76
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-[3-bromo-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-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126087584) is 9-[3-bromo-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-[3-bromo-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-[3-bromo-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-])c(Br)c2)C2=C1CC(C)(C)CC2=O.

What is the InChIKey of 9-[3-bromo-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 GQYFJBZIGGSFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O7/c1-6-33-21-13-30(2,3)15-23(36)28(21)27(29-22(33)14-31(4,5)16-24(29)37)17-7-9-25(19(32)11-17)42-26-10-8-18(34(38)39)12-20(26)35(40)41/h7-12,27H,6,13-16H2,1-5H3.

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

9-[3-bromo-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 638.52 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-bromo-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 126087584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).