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

C34H28BrCl2N3O6 — CID 4079429

About 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-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-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4079429) has the molecular formula C34H28BrCl2N3O6 and a molecular weight of 725.42 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-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-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4079429
• Molecular Formula: C34H28BrCl2N3O6
• Molecular Weight: 725.42 g/mol
• Exact Mass: 723.05
• IUPAC Name: 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cccc(O)c1C1C2=CCC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C3C2CC2(Cl)C(=O)N(CBr)C(=O)C12Cl
• InChI: InChI=1S/C34H28BrCl2N3O6/c1-46-25-9-5-8-24(41)27(25)28-21-14-15-22-26(23(21)16-33(36)31(44)39(17-35)32(45)34(28,33)37)30(43)40(29(22)42)20-12-10-19(11-13-20)38-18-6-3-2-4-7-18/h2-14,22-23,26,28,38,41H,15-17H2,1H3
• InChIKey: XSDUNSNNOURNKH-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.42
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
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 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-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-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4079429) is 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-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-hydroxy-6-methoxyphenyl)-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-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cccc(O)c1C1C2=CCC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C3C2CC2(Cl)C(=O)N(CBr)C(=O)C12Cl.

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

The InChIKey is XSDUNSNNOURNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BrCl2N3O6/c1-46-25-9-5-8-24(41)27(25)28-21-14-15-22-26(23(21)16-33(36)31(44)39(17-35)32(45)34(28,33)37)30(43)40(29(22)42)20-12-10-19(11-13-20)38-18-6-3-2-4-7-18/h2-14,22-23,26,28,38,41H,15-17H2,1H3.

What are the key properties of 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-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-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 725.42 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4079429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).