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

C37H32BrCl2N3O7 — CID 4161761

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

2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-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 4161761) has the molecular formula C37H32BrCl2N3O7 and a molecular weight of 781.49 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-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: 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-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: 4161761
• Molecular Formula: C37H32BrCl2N3O7
• Molecular Weight: 781.49 g/mol
• Exact Mass: 779.08
• IUPAC Name: 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-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: COc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(OC)c1O
• InChI: InChI=1S/C37H32BrCl2N3O7/c1-49-28-16-20(17-29(50-2)31(28)44)8-15-27-24-13-14-25-30(26(24)18-36(39)34(47)42(19-38)35(48)37(27,36)40)33(46)43(32(25)45)23-11-9-22(10-12-23)41-21-6-4-3-5-7-21/h3-13,15-17,25-27,30,41,44H,14,18-19H2,1-2H3
• InChIKey: GRVXJIKXSMOTER-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.49
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-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 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-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 4161761) is 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-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 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-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 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-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 COc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(CBr)C(=O)C23Cl)cc(OC)c1O.

What is the InChIKey of 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-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 GRVXJIKXSMOTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BrCl2N3O7/c1-49-28-16-20(17-29(50-2)31(28)44)8-15-27-24-13-14-25-30(26(24)18-36(39)34(47)42(19-38)35(48)37(27,36)40)33(46)43(32(25)45)23-11-9-22(10-12-23)41-21-6-4-3-5-7-21/h3-13,15-17,25-27,30,41,44H,14,18-19H2,1-2H3.

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

2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-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 781.49 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-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 4161761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).