2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H26Cl2N2O6 — CID 5189332

About 2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5189332) has the molecular formula C33H26Cl2N2O6 and a molecular weight of 617.49 g/mol. Its IUPAC name is 2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5189332
• Molecular Formula: C33H26Cl2N2O6
• Molecular Weight: 617.49 g/mol
• Exact Mass: 616.12
• IUPAC Name: 2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1O
• InChI: InChI=1S/C33H26Cl2N2O6/c1-43-26-13-2-16(14-25(26)38)27-21-11-12-22-28(32(41)36(30(22)39)19-7-3-17(34)4-8-19)23(21)15-24-29(27)33(42)37(31(24)40)20-9-5-18(35)6-10-20/h2-11,13-14,22-24,27-29,38H,12,15H2,1H3
• InChIKey: JSLOGKDMQZEJSR-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.49
LogP ≤ 5	5.75
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 2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5189332) is 2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1O.

What is the InChIKey of 2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is JSLOGKDMQZEJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl2N2O6/c1-43-26-13-2-16(14-25(26)38)27-21-11-12-22-28(32(41)36(30(22)39)19-7-3-17(34)4-8-19)23(21)15-24-29(27)33(42)37(31(24)40)20-9-5-18(35)6-10-20/h2-11,13-14,22-24,27-29,38H,12,15H2,1H3.

What are the key properties of 2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 617.49 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5189332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).