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

C29H24BrCl3N2O7 — CID 4676493

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

8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4676493) has the molecular formula C29H24BrCl3N2O7 and a molecular weight of 698.78 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4676493
• Molecular Formula: C29H24BrCl3N2O7
• Molecular Weight: 698.78 g/mol
• Exact Mass: 695.98
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(OC)c1O
• InChI: InChI=1S/C29H24BrCl3N2O7/c1-41-19-9-13(10-20(42-2)23(19)36)22-16-7-8-17-21(25(38)35(24(17)37)15-5-3-14(31)4-6-15)18(16)11-28(32)26(39)34(12-30)27(40)29(22,28)33/h3-7,9-10,17-18,21-22,36H,8,11-12H2,1-2H3
• InChIKey: IANNZEFNILTYCO-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.78
LogP ≤ 5	4.98
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4676493) is 8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(OC)c1O.

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

The InChIKey is IANNZEFNILTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrCl3N2O7/c1-41-19-9-13(10-20(42-2)23(19)36)22-16-7-8-17-21(25(38)35(24(17)37)15-5-3-14(31)4-6-15)18(16)11-28(32)26(39)34(12-30)27(40)29(22,28)33/h3-7,9-10,17-18,21-22,36H,8,11-12H2,1-2H3.

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

8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 698.78 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4676493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).