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

C39H29BrF3NO8 — CID 4126849

About 9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4126849) has the molecular formula C39H29BrF3NO8 and a molecular weight of 776.56 g/mol. Its IUPAC name is 9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4126849
• Molecular Formula: C39H29BrF3NO8
• Molecular Weight: 776.56 g/mol
• Exact Mass: 775.10
• IUPAC Name: 9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(c6cc(OC(F)(F)F)ccc6O)C6=C(CC5C4C3=O)C(=O)C(Br)=CC6=O)cc2)c1
• InChI: InChI=1S/C39H29BrF3NO8/c1-50-22-10-14-32(51-2)20(15-22)6-3-19-4-7-21(8-5-19)44-37(48)25-12-11-24-26(34(25)38(44)49)17-28-35(31(46)18-29(40)36(28)47)33(24)27-16-23(9-13-30(27)45)52-39(41,42)43/h3-11,13-16,18,25-26,33-34,45H,12,17H2,1-2H3
• InChIKey: DYWOHXIHRRBDKF-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.56
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4126849) is 9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(c6cc(OC(F)(F)F)ccc6O)C6=C(CC5C4C3=O)C(=O)C(Br)=CC6=O)cc2)c1.

What is the InChIKey of 9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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 DYWOHXIHRRBDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29BrF3NO8/c1-50-22-10-14-32(51-2)20(15-22)6-3-19-4-7-21(8-5-19)44-37(48)25-12-11-24-26(34(25)38(44)49)17-28-35(31(46)18-29(40)36(28)47)33(24)27-16-23(9-13-30(27)45)52-39(41,42)43/h3-11,13-16,18,25-26,33-34,45H,12,17H2,1-2H3.

What are the key properties of 9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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 776.56 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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 4126849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).