2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C29H25BrCl2N2O7 — CID 4053437

About 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4053437) has the molecular formula C29H25BrCl2N2O7 and a molecular weight of 664.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4053437
• Molecular Formula: C29H25BrCl2N2O7
• Molecular Weight: 664.34 g/mol
• Exact Mass: 662.02
• IUPAC Name: 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)c(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c(OC)c1
• InChI: InChI=1S/C29H25BrCl2N2O7/c1-33-26(38)28(31)12-18-16(8-9-17-21(18)25(37)34(24(17)36)14-6-4-13(30)5-7-14)23(29(28,32)27(33)39)22-19(35)10-15(40-2)11-20(22)41-3/h4-8,10-11,17-18,21,23,35H,9,12H2,1-3H3
• InChIKey: BPSRSYSXJFZMNG-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.34
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4053437) is 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)c(C2C3=CCC4C(=O)N(c5ccc(Br)cc5)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)c(OC)c1.

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

The InChIKey is BPSRSYSXJFZMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrCl2N2O7/c1-33-26(38)28(31)12-18-16(8-9-17-21(18)25(37)34(24(17)36)14-6-4-13(30)5-7-14)23(29(28,32)27(33)39)22-19(35)10-15(40-2)11-20(22)41-3/h4-8,10-11,17-18,21,23,35H,9,12H2,1-3H3.

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

2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 664.34 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4053437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).