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

C34H29BrN2O5 — CID 3430139

About 2-(4-bromophenyl)-6-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3430139) has the molecular formula C34H29BrN2O5 and a molecular weight of 625.52 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3430139
• Molecular Formula: C34H29BrN2O5
• Molecular Weight: 625.52 g/mol
• Exact Mass: 624.13
• IUPAC Name: 2-(4-bromophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cccc(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O
• InChI: InChI=1S/C34H29BrN2O5/c1-18-7-6-10-24(29(18)38)28-22-15-16-23-27(32(41)36(30(23)39)21-13-11-19(35)12-14-21)25(22)17-26-31(40)37(33(42)34(26,28)2)20-8-4-3-5-9-20/h3-15,23,25-28,38H,16-17H2,1-2H3
• InChIKey: IZLDYTYMGXTJST-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.52
LogP ≤ 5	5.90
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-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3430139) is 2-(4-bromophenyl)-6-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cccc(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O.

What is the InChIKey of 2-(4-bromophenyl)-6-(2-hydroxy-3-methylphenyl)-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 IZLDYTYMGXTJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrN2O5/c1-18-7-6-10-24(29(18)38)28-22-15-16-23-27(32(41)36(30(23)39)21-13-11-19(35)12-14-21)25(22)17-26-31(40)37(33(42)34(26,28)2)20-8-4-3-5-9-20/h3-15,23,25-28,38H,16-17H2,1-2H3.

What are the key properties of 2-(4-bromophenyl)-6-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-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 625.52 g/mol, XLogP of 5.90, 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-(2-hydroxy-3-methylphenyl)-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 3430139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).