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

C33H29BrCl2N2O7 — CID 4189142

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

8-(bromomethyl)-6a,9a-dichloro-2-(4-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4189142) has the molecular formula C33H29BrCl2N2O7 and a molecular weight of 716.41 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-2-(4-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4189142
• Molecular Formula: C33H29BrCl2N2O7
• Molecular Weight: 716.41 g/mol
• Exact Mass: 714.05
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-2-(4-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=Cc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(CBr)C(=O)C5(Cl)C4C=Cc4cc(OC)c(O)c(OC)c4)C3C2=O)cc1
• InChI: InChI=1S/C33H29BrCl2N2O7/c1-4-17-5-8-19(9-6-17)38-28(40)21-11-10-20-22(26(21)29(38)41)15-32(35)30(42)37(16-34)31(43)33(32,36)23(20)12-7-18-13-24(44-2)27(39)25(14-18)45-3/h4-10,12-14,21-23,26,39H,1,11,15-16H2,2-3H3
• InChIKey: VWYWWVIMIMYWOT-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.41
LogP ≤ 5	5.51
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-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4189142) is 8-(bromomethyl)-6a,9a-dichloro-2-(4-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=Cc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(CBr)C(=O)C5(Cl)C4C=Cc4cc(OC)c(O)c(OC)c4)C3C2=O)cc1.

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

The InChIKey is VWYWWVIMIMYWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrCl2N2O7/c1-4-17-5-8-19(9-6-17)38-28(40)21-11-10-20-22(26(21)29(38)41)15-32(35)30(42)37(16-34)31(43)33(32,36)23(20)12-7-18-13-24(44-2)27(39)25(14-18)45-3/h4-10,12-14,21-23,26,39H,1,11,15-16H2,2-3H3.

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

8-(bromomethyl)-6a,9a-dichloro-2-(4-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 716.41 g/mol, XLogP of 5.51, 7 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-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4189142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).