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

C29H25BrCl2N2O5 — CID 3496612

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

8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3496612) has the molecular formula C29H25BrCl2N2O5 and a molecular weight of 632.34 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(3-hydroxyphenyl)-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-ethylphenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3496612
• Molecular Formula: C29H25BrCl2N2O5
• Molecular Weight: 632.34 g/mol
• Exact Mass: 630.03
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(CBr)C(=O)C5(Cl)C4c4cccc(O)c4)C3C2=O)cc1
• InChI: InChI=1S/C29H25BrCl2N2O5/c1-2-15-6-8-17(9-7-15)34-24(36)20-11-10-19-21(22(20)25(34)37)13-28(31)26(38)33(14-30)27(39)29(28,32)23(19)16-4-3-5-18(35)12-16/h3-10,12,20-23,35H,2,11,13-14H2,1H3
• InChIKey: DXMCELKVVRXOBY-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.34
LogP ≤ 5	4.87
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-ethylphenyl)-6-(3-hydroxyphenyl)-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-ethylphenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3496612) is 8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(3-hydroxyphenyl)-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-ethylphenyl)-6-(3-hydroxyphenyl)-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-ethylphenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(CBr)C(=O)C5(Cl)C4c4cccc(O)c4)C3C2=O)cc1.

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

The InChIKey is DXMCELKVVRXOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrCl2N2O5/c1-2-15-6-8-17(9-7-15)34-24(36)20-11-10-19-21(22(20)25(34)37)13-28(31)26(38)33(14-30)27(39)29(28,32)23(19)16-4-3-5-18(35)12-16/h3-10,12,20-23,35H,2,11,13-14H2,1H3.

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

8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 632.34 g/mol, XLogP of 4.87, 4 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-ethylphenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3496612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).