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

C35H23Cl2F7N2O6 — CID 3669961

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

2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3669961) has the molecular formula C35H23Cl2F7N2O6 and a molecular weight of 771.47 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3669961
• Molecular Formula: C35H23Cl2F7N2O6
• Molecular Weight: 771.47 g/mol
• Exact Mass: 770.08
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-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(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)C3C2CC2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)C12Cl
• InChI: InChI=1S/C35H23Cl2F7N2O6/c1-52-24-4-2-3-23(47)26(24)27-20-9-10-21-25(29(49)45(28(21)48)19-12-15(34(39,40)41)11-16(13-19)35(42,43)44)22(20)14-32(36)30(50)46(31(51)33(27,32)37)18-7-5-17(38)6-8-18/h2-9,11-13,21-22,25,27,47H,10,14H2,1H3
• InChIKey: OPPHXOPJXDZAOU-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.47
LogP ≤ 5	7.35
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 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3669961) is 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-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(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)C3C2CC2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)C12Cl.

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

The InChIKey is OPPHXOPJXDZAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23Cl2F7N2O6/c1-52-24-4-2-3-23(47)26(24)27-20-9-10-21-25(29(49)45(28(21)48)19-12-15(34(39,40)41)11-16(13-19)35(42,43)44)22(20)14-32(36)30(50)46(31(51)33(27,32)37)18-7-5-17(38)6-8-18/h2-9,11-13,21-22,25,27,47H,10,14H2,1H3.

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

2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-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 771.47 g/mol, XLogP of 7.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-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 3669961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).