2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C36H32N2O6 — CID 5068164

About 2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5068164) has the molecular formula C36H32N2O6 and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5068164
• Molecular Formula: C36H32N2O6
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.23
• IUPAC Name: 2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6ccccc6)C(=O)C5(C)C4c4ccc(OC)c(O)c4)C3C2=O)cc1
• InChI: InChI=1S/C36H32N2O6/c1-4-20-10-13-23(14-11-20)37-32(40)25-16-15-24-26(30(25)34(37)42)19-27-33(41)38(22-8-6-5-7-9-22)35(43)36(27,2)31(24)21-12-17-29(44-3)28(39)18-21/h4-15,17-18,25-27,30-31,39H,1,16,19H2,2-3H3
• InChIKey: NJDROVDKXWKENH-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5068164) is 2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6ccccc6)C(=O)C5(C)C4c4ccc(OC)c(O)c4)C3C2=O)cc1.

What is the InChIKey of 2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is NJDROVDKXWKENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O6/c1-4-20-10-13-23(14-11-20)37-32(40)25-16-15-24-26(30(25)34(37)42)19-27-33(41)38(22-8-6-5-7-9-22)35(43)36(27,2)31(24)21-12-17-29(44-3)28(39)18-21/h4-15,17-18,25-27,30-31,39H,1,16,19H2,2-3H3.

What are the key properties of 2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 588.66 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5068164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).