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

C34H28Cl2N2O7 — CID 5070985

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

2,8-bis(4-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5070985) has the molecular formula C34H28Cl2N2O7 and a molecular weight of 647.51 g/mol. Its IUPAC name is 2,8-bis(4-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5070985
• Molecular Formula: C34H28Cl2N2O7
• Molecular Weight: 647.51 g/mol
• Exact Mass: 646.13
• IUPAC Name: 2,8-bis(4-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(Cl)cc4)C(=O)C3C2CC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21
• InChI: InChI=1S/C34H28Cl2N2O7/c1-44-25-13-20(39)14-26(45-2)30(25)28-21-11-12-22-27(33(42)37(31(22)40)18-7-3-16(35)4-8-18)23(21)15-24-29(28)34(43)38(32(24)41)19-9-5-17(36)6-10-19/h3-11,13-14,22-24,27-29,39H,12,15H2,1-2H3
• InChIKey: IQCJMHZSBXLKBK-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.51
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5070985) is 2,8-bis(4-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(Cl)cc4)C(=O)C3C2CC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21.

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

The InChIKey is IQCJMHZSBXLKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2N2O7/c1-44-25-13-20(39)14-26(45-2)30(25)28-21-11-12-22-27(33(42)37(31(22)40)18-7-3-16(35)4-8-18)23(21)15-24-29(28)34(43)38(32(24)41)19-9-5-17(36)6-10-19/h3-11,13-14,22-24,27-29,39H,12,15H2,1-2H3.

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

2,8-bis(4-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 647.51 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis(4-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5070985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).