9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C27H23BrF3NO6 — CID 4140966

About 9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4140966) has the molecular formula C27H23BrF3NO6 and a molecular weight of 594.38 g/mol. Its IUPAC name is 9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4140966
• Molecular Formula: C27H23BrF3NO6
• Molecular Weight: 594.38 g/mol
• Exact Mass: 593.07
• IUPAC Name: 9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC(C)(C)N1C(=O)C2CC=C3C(c4cc(OC(F)(F)F)ccc4O)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O
• InChI: InChI=1S/C27H23BrF3NO6/c1-26(2,3)32-24(36)13-6-5-12-14(21(13)25(32)37)9-16-22(19(34)10-17(28)23(16)35)20(12)15-8-11(4-7-18(15)33)38-27(29,30)31/h4-5,7-8,10,13-14,20-21,33H,6,9H2,1-3H3
• InChIKey: CCBIFMBTGXNOTK-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.38
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4140966) is 9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC(C)(C)N1C(=O)C2CC=C3C(c4cc(OC(F)(F)F)ccc4O)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O.

What is the InChIKey of 9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is CCBIFMBTGXNOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrF3NO6/c1-26(2,3)32-24(36)13-6-5-12-14(21(13)25(32)37)9-16-22(19(34)10-17(28)23(16)35)20(12)15-8-11(4-7-18(15)33)38-27(29,30)31/h4-5,7-8,10,13-14,20-21,33H,6,9H2,1-3H3.

What are the key properties of 9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 594.38 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4140966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).