2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H29ClF6N2O6 — CID 3527356

About 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3527356) has the molecular formula C41H29ClF6N2O6 and a molecular weight of 795.13 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3527356
• Molecular Formula: C41H29ClF6N2O6
• Molecular Weight: 795.13 g/mol
• Exact Mass: 794.16
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)cc1O
• InChI: InChI=1S/C41H29ClF6N2O6/c1-56-32-13-10-20(14-31(32)51)34-27-11-12-28-33(37(54)49(35(28)52)26-16-22(40(43,44)45)15-23(17-26)41(46,47)48)29(27)19-30-36(53)50(25-9-5-8-24(42)18-25)38(55)39(30,34)21-6-3-2-4-7-21/h2-11,13-18,28-30,33-34,51H,12,19H2,1H3
• InChIKey: DZERRGVVMXBEQT-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.13
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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]-8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3527356) is 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)cc1O.

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

The InChIKey is DZERRGVVMXBEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29ClF6N2O6/c1-56-32-13-10-20(14-31(32)51)34-27-11-12-28-33(37(54)49(35(28)52)26-16-22(40(43,44)45)15-23(17-26)41(46,47)48)29(27)19-30-36(53)50(25-9-5-8-24(42)18-25)38(55)39(30,34)21-6-3-2-4-7-21/h2-11,13-18,28-30,33-34,51H,12,19H2,1H3.

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

2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 795.13 g/mol, XLogP of 8.46, 5 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]-8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3527356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).