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

C40H34BrNO9 — CID 3578165

About 9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3578165) has the molecular formula C40H34BrNO9 and a molecular weight of 752.61 g/mol. Its IUPAC name is 9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3578165
• Molecular Formula: C40H34BrNO9
• Molecular Weight: 752.61 g/mol
• Exact Mass: 751.14
• IUPAC Name: 9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-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(c6c(OC)cc(O)cc6OC)C6=C(CC5C4C3=O)C(=O)C(Br)=CC6=O)cc2)c1
• InChI: InChI=1S/C40H34BrNO9/c1-48-24-11-14-31(49-2)21(15-24)8-5-20-6-9-22(10-7-20)42-39(46)26-13-12-25-27(34(26)40(42)47)18-28-35(30(44)19-29(41)38(28)45)36(25)37-32(50-3)16-23(43)17-33(37)51-4/h5-12,14-17,19,26-27,34,36,43H,13,18H2,1-4H3
• InChIKey: GJCSLUMYDNEUTA-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.61
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3578165) is 9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-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(c6c(OC)cc(O)cc6OC)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-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is GJCSLUMYDNEUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34BrNO9/c1-48-24-11-14-31(49-2)21(15-24)8-5-20-6-9-22(10-7-20)42-39(46)26-13-12-25-27(34(26)40(42)47)18-28-35(30(44)19-29(41)38(28)45)36(25)37-32(50-3)16-23(43)17-33(37)51-4/h5-12,14-17,19,26-27,34,36,43H,13,18H2,1-4H3.

What are the key properties of 9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 752.61 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3578165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).