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

C35H31BrN2O5 — CID 4618143

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

2-(4-bromophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4618143) has the molecular formula C35H31BrN2O5 and a molecular weight of 639.55 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-8-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-bromophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4618143
• Molecular Formula: C35H31BrN2O5
• Molecular Weight: 639.55 g/mol
• Exact Mass: 638.14
• IUPAC Name: 2-(4-bromophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)cc(C)c1O
• InChI: InChI=1S/C35H31BrN2O5/c1-18-15-20(16-19(2)30(18)39)29-24-13-14-25-28(33(42)37(31(25)40)23-11-9-21(36)10-12-23)26(24)17-27-32(41)38(34(43)35(27,29)3)22-7-5-4-6-8-22/h4-13,15-16,25-29,39H,14,17H2,1-3H3
• InChIKey: AAJXCFXFAPQPTE-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.55
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-bromophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-8-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-bromophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4618143) is 2-(4-bromophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-8-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-bromophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-8-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-bromophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)cc(C)c1O.

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

The InChIKey is AAJXCFXFAPQPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BrN2O5/c1-18-15-20(16-19(2)30(18)39)29-24-13-14-25-28(33(42)37(31(25)40)23-11-9-21(36)10-12-23)26(24)17-27-32(41)38(34(43)35(27,29)3)22-7-5-4-6-8-22/h4-13,15-16,25-29,39H,14,17H2,1-3H3.

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

2-(4-bromophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 639.55 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4618143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).