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

C41H35N3O5 — CID 4065930

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

2-(4-ethenylphenyl)-6-(3-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4065930) has the molecular formula C41H35N3O5 and a molecular weight of 649.75 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)-6-(3-hydroxyphenyl)-8-(4-methylanilino)-6a-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-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4065930
• Molecular Formula: C41H35N3O5
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.26
• IUPAC Name: 2-(4-ethenylphenyl)-6-(3-hydroxyphenyl)-8-(4-methylanilino)-6a-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(Nc6ccc(C)cc6)C(=O)C5(c5ccccc5)C4c4cccc(O)c4)C3C2=O)cc1
• InChI: InChI=1S/C41H35N3O5/c1-3-25-14-18-29(19-15-25)43-37(46)32-21-20-31-33(35(32)39(43)48)23-34-38(47)44(42-28-16-12-24(2)13-17-28)40(49)41(34,27-9-5-4-6-10-27)36(31)26-8-7-11-30(45)22-26/h3-20,22,32-36,42,45H,1,21,23H2,2H3
• InChIKey: FKBNOTDXLYZADD-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
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-hydroxyphenyl)-8-(4-methylanilino)-6a-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-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4065930) is 2-(4-ethenylphenyl)-6-(3-hydroxyphenyl)-8-(4-methylanilino)-6a-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-hydroxyphenyl)-8-(4-methylanilino)-6a-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-hydroxyphenyl)-8-(4-methylanilino)-6a-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(Nc6ccc(C)cc6)C(=O)C5(c5ccccc5)C4c4cccc(O)c4)C3C2=O)cc1.

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

The InChIKey is FKBNOTDXLYZADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N3O5/c1-3-25-14-18-29(19-15-25)43-37(46)32-21-20-31-33(35(32)39(43)48)23-34-38(47)44(42-28-16-12-24(2)13-17-28)40(49)41(34,27-9-5-4-6-10-27)36(31)26-8-7-11-30(45)22-26/h3-20,22,32-36,42,45H,1,21,23H2,2H3.

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

2-(4-ethenylphenyl)-6-(3-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 649.75 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethenylphenyl)-6-(3-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4065930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).