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

C35H31ClN2O7 — CID 3617319

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

8-(3-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3617319) has the molecular formula C35H31ClN2O7 and a molecular weight of 627.09 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3617319
• Molecular Formula: C35H31ClN2O7
• Molecular Weight: 627.09 g/mol
• Exact Mass: 626.18
• IUPAC Name: 8-(3-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(C)C(=O)C3C2CC2C(=O)N(c3cccc(Cl)c3)C(=O)C21c1ccccc1
• InChI: InChI=1S/C35H31ClN2O7/c1-37-31(40)23-13-12-22-24(28(23)33(37)42)17-25-32(41)38(20-11-7-10-19(36)14-20)34(43)35(25,18-8-5-4-6-9-18)30(22)29-26(44-2)15-21(39)16-27(29)45-3/h4-12,14-16,23-25,28,30,39H,13,17H2,1-3H3
• InChIKey: ZFNCCXUYEWWAKS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.09
LogP ≤ 5	4.86
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 8-(3-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(3-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3617319) is 8-(3-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-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 8-(3-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(3-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(C)C(=O)C3C2CC2C(=O)N(c3cccc(Cl)c3)C(=O)C21c1ccccc1.

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

The InChIKey is ZFNCCXUYEWWAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN2O7/c1-37-31(40)23-13-12-22-24(28(23)33(37)42)17-25-32(41)38(20-11-7-10-19(36)14-20)34(43)35(25,18-8-5-4-6-9-18)30(22)29-26(44-2)15-21(39)16-27(29)45-3/h4-12,14-16,23-25,28,30,39H,13,17H2,1-3H3.

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

8-(3-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-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 627.09 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-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 3617319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).