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

C28H22BrCl3N2O5 — CID 5093512

About 8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5093512) has the molecular formula C28H22BrCl3N2O5 and a molecular weight of 652.76 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5093512
• Molecular Formula: C28H22BrCl3N2O5
• Molecular Weight: 652.76 g/mol
• Exact Mass: 649.98
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cccc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)c1O
• InChI: InChI=1S/C28H22BrCl3N2O5/c1-13-3-2-4-18(22(13)35)21-16-9-10-17-20(24(37)34(23(17)36)15-7-5-14(30)6-8-15)19(16)11-27(31)25(38)33(12-29)26(39)28(21,27)32/h2-9,17,19-21,35H,10-12H2,1H3
• InChIKey: YKOYPMGLFZVXKM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5093512) is 8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cccc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)c1O.

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

The InChIKey is YKOYPMGLFZVXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrCl3N2O5/c1-13-3-2-4-18(22(13)35)21-16-9-10-17-20(24(37)34(23(17)36)15-7-5-14(30)6-8-15)19(16)11-27(31)25(38)33(12-29)26(39)28(21,27)32/h2-9,17,19-21,35H,10-12H2,1H3.

What are the key properties of 8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-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-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 652.76 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5093512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).