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

C33H22Cl2F4N2O6 — CID 3452524

About 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3452524) has the molecular formula C33H22Cl2F4N2O6 and a molecular weight of 689.45 g/mol. Its IUPAC name is 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3452524
• Molecular Formula: C33H22Cl2F4N2O6
• Molecular Weight: 689.45 g/mol
• Exact Mass: 688.08
• IUPAC Name: 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3cc(OC(F)(F)F)ccc3O)C2C(=O)N1c1ccccc1
• InChI: InChI=1S/C33H22Cl2F4N2O6/c34-31-15-23-20(11-12-21-25(23)28(44)40(27(21)43)17-4-2-1-3-5-17)26(22-14-19(10-13-24(22)42)47-33(37,38)39)32(31,35)30(46)41(29(31)45)18-8-6-16(36)7-9-18/h1-11,13-14,21,23,25-26,42H,12,15H2
• InChIKey: XGFFDRCCLDKAMJ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.45
LogP ≤ 5	6.20
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3452524) is 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3cc(OC(F)(F)F)ccc3O)C2C(=O)N1c1ccccc1.

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

The InChIKey is XGFFDRCCLDKAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22Cl2F4N2O6/c34-31-15-23-20(11-12-21-25(23)28(44)40(27(21)43)17-4-2-1-3-5-17)26(22-14-19(10-13-24(22)42)47-33(37,38)39)32(31,35)30(46)41(29(31)45)18-8-6-16(36)7-9-18/h1-11,13-14,21,23,25-26,42H,12,15H2.

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

6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 689.45 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3452524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).