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

C50H43Cl2N3O9 — CID 3385334

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

8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3385334) has the molecular formula C50H43Cl2N3O9 and a molecular weight of 900.81 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3385334
• Molecular Formula: C50H43Cl2N3O9
• Molecular Weight: 900.81 g/mol
• Exact Mass: 899.24
• IUPAC Name: 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5ccc(C=Cc6cc(OC)ccc6OC)cc5)C(=O)C42)C3c2cccc(OC)c2O)cc1
• InChI: InChI=1S/C50H43Cl2N3O9/c1-61-32-17-12-29(13-18-32)50-38(47(58)55(49(50)60)53-40-22-14-30(51)25-39(40)52)26-37-34(44(50)36-6-5-7-42(64-4)45(36)56)20-21-35-43(37)48(59)54(46(35)57)31-15-9-27(10-16-31)8-11-28-24-33(62-2)19-23-41(28)63-3/h5-20,22-25,35,37-38,43-44,53,56H,21,26H2,1-4H3
• InChIKey: LBVKBEBIJUNYNI-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 143.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.81
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3385334) is 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(c5ccc(C=Cc6cc(OC)ccc6OC)cc5)C(=O)C42)C3c2cccc(OC)c2O)cc1.

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

The InChIKey is LBVKBEBIJUNYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43Cl2N3O9/c1-61-32-17-12-29(13-18-32)50-38(47(58)55(49(50)60)53-40-22-14-30(51)25-39(40)52)26-37-34(44(50)36-6-5-7-42(64-4)45(36)56)20-21-35-43(37)48(59)54(46(35)57)31-15-9-27(10-16-31)8-11-28-24-33(62-2)19-23-41(28)63-3/h5-20,22-25,35,37-38,43-44,53,56H,21,26H2,1-4H3.

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

8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 900.81 g/mol, XLogP of 9.09, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3385334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).