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

C41H29ClF7N3O6 — CID 4641780

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

2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4641780) has the molecular formula C41H29ClF7N3O6 and a molecular weight of 828.14 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-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]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4641780
• Molecular Formula: C41H29ClF7N3O6
• Molecular Weight: 828.14 g/mol
• Exact Mass: 827.16
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[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)C3C2CC2C(=O)N(Nc3ccc(F)cc3)C(=O)C21c1ccc(Cl)cc1
• InChI: InChI=1S/C41H29ClF7N3O6/c1-58-31-4-2-3-30(53)33(31)34-26-13-14-27-32(37(56)51(35(27)54)25-16-20(40(44,45)46)15-21(17-25)41(47,48)49)28(26)18-29-36(55)52(50-24-11-9-23(43)10-12-24)38(57)39(29,34)19-5-7-22(42)8-6-19/h2-13,15-17,27-29,32,34,50,53H,14,18H2,1H3
• InChIKey: WDTMNXJHVVVUPT-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.14
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-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]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4641780) is 2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-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]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-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]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[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)C3C2CC2C(=O)N(Nc3ccc(F)cc3)C(=O)C21c1ccc(Cl)cc1.

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

The InChIKey is WDTMNXJHVVVUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29ClF7N3O6/c1-58-31-4-2-3-30(53)33(31)34-26-13-14-27-32(37(56)51(35(27)54)25-16-20(40(44,45)46)15-21(17-25)41(47,48)49)28(26)18-29-36(55)52(50-24-11-9-23(43)10-12-24)38(57)39(29,34)19-5-7-22(42)8-6-19/h2-13,15-17,27-29,32,34,50,53H,14,18H2,1H3.

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

2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 828.14 g/mol, XLogP of 8.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4641780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).