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

C36H31BrCl2N2O6 — CID 4174628

About 8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4174628) has the molecular formula C36H31BrCl2N2O6 and a molecular weight of 738.46 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4174628
• Molecular Formula: C36H31BrCl2N2O6
• Molecular Weight: 738.46 g/mol
• Exact Mass: 736.07
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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)C4c4ccc(OCc5ccccc5)cc4O)C3C2=O)cc1
• InChI: InChI=1S/C36H31BrCl2N2O6/c1-2-20-8-10-22(11-9-20)41-31(43)26-15-14-24-27(29(26)32(41)44)17-35(38)33(45)40(19-37)34(46)36(35,39)30(24)25-13-12-23(16-28(25)42)47-18-21-6-4-3-5-7-21/h3-14,16,26-27,29-30,42H,2,15,17-19H2,1H3
• InChIKey: ASGZRBCRLMEOCZ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.46
LogP ≤ 5	6.45
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-2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4174628) is 8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-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)C4c4ccc(OCc5ccccc5)cc4O)C3C2=O)cc1.

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

The InChIKey is ASGZRBCRLMEOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BrCl2N2O6/c1-2-20-8-10-22(11-9-20)41-31(43)26-15-14-24-27(29(26)32(41)44)17-35(38)33(45)40(19-37)34(46)36(35,39)30(24)25-13-12-23(16-28(25)42)47-18-21-6-4-3-5-7-21/h3-14,16,26-27,29-30,42H,2,15,17-19H2,1H3.

What are the key properties of 8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 738.46 g/mol, XLogP of 6.45, 7 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-2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4174628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).