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

C24H23BrCl2N2O6 — CID 4663417

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

8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4663417) has the molecular formula C24H23BrCl2N2O6 and a molecular weight of 586.27 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-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-6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4663417
• Molecular Formula: C24H23BrCl2N2O6
• Molecular Weight: 586.27 g/mol
• Exact Mass: 584.01
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(C)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)ccc1O
• InChI: InChI=1S/C24H23BrCl2N2O6/c1-3-35-16-8-11(4-7-15(16)30)18-12-5-6-13-17(20(32)28(2)19(13)31)14(12)9-23(26)21(33)29(10-25)22(34)24(18,23)27/h4-5,7-8,13-14,17-18,30H,3,6,9-10H2,1-2H3
• InChIKey: XLMCXVQGQKJGOU-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.27
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-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-6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4663417) is 8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-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-6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-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-6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc(C2C3=CCC4C(=O)N(C)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)ccc1O.

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

The InChIKey is XLMCXVQGQKJGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrCl2N2O6/c1-3-35-16-8-11(4-7-15(16)30)18-12-5-6-13-17(20(32)28(2)19(13)31)14(12)9-23(26)21(33)29(10-25)22(34)24(18,23)27/h4-5,7-8,13-14,17-18,30H,3,6,9-10H2,1-2H3.

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

8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 586.27 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4663417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).