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

C31H21BrF3NO6 — CID 5051603

About 9-bromo-2-(4-ethenylphenyl)-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-(4-ethenylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5051603) has the molecular formula C31H21BrF3NO6 and a molecular weight of 640.41 g/mol. Its IUPAC name is 9-bromo-2-(4-ethenylphenyl)-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-(4-ethenylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5051603
• Molecular Formula: C31H21BrF3NO6
• Molecular Weight: 640.41 g/mol
• Exact Mass: 639.05
• IUPAC Name: 9-bromo-2-(4-ethenylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: C=Cc1ccc(N2C(=O)C3CC=C4C(c5cc(OC(F)(F)F)ccc5O)C5=C(CC4C3C2=O)C(=O)C(Br)=CC5=O)cc1
• InChI: InChI=1S/C31H21BrF3NO6/c1-2-14-3-5-15(6-4-14)36-29(40)18-9-8-17-19(26(18)30(36)41)12-21-27(24(38)13-22(32)28(21)39)25(17)20-11-16(7-10-23(20)37)42-31(33,34)35/h2-8,10-11,13,18-19,25-26,37H,1,9,12H2
• InChIKey: PTNIFRHNGNMJAG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.41
LogP ≤ 5	5.90
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-(4-ethenylphenyl)-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-(4-ethenylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5051603) is 9-bromo-2-(4-ethenylphenyl)-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-(4-ethenylphenyl)-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-(4-ethenylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=Cc1ccc(N2C(=O)C3CC=C4C(c5cc(OC(F)(F)F)ccc5O)C5=C(CC4C3C2=O)C(=O)C(Br)=CC5=O)cc1.

What is the InChIKey of 9-bromo-2-(4-ethenylphenyl)-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 PTNIFRHNGNMJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrF3NO6/c1-2-14-3-5-15(6-4-14)36-29(40)18-9-8-17-19(26(18)30(36)41)12-21-27(24(38)13-22(32)28(21)39)25(17)20-11-16(7-10-23(20)37)42-31(33,34)35/h2-8,10-11,13,18-19,25-26,37H,1,9,12H2.

What are the key properties of 9-bromo-2-(4-ethenylphenyl)-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-(4-ethenylphenyl)-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 640.41 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-(4-ethenylphenyl)-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 5051603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).