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

C40H33ClFN3O7 — CID 3305189

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

6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3305189) has the molecular formula C40H33ClFN3O7 and a molecular weight of 722.17 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3305189
• Molecular Formula: C40H33ClFN3O7
• Molecular Weight: 722.17 g/mol
• Exact Mass: 721.20
• IUPAC Name: 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)c(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c(OC)c1
• InChI: InChI=1S/C40H33ClFN3O7/c1-51-26-18-31(46)34(32(19-26)52-2)35-27-16-17-28-33(38(49)44(36(28)47)25-6-4-3-5-7-25)29(27)20-30-37(48)45(43-24-14-12-23(42)13-15-24)39(50)40(30,35)21-8-10-22(41)11-9-21/h3-16,18-19,28-30,33,35,43,46H,17,20H2,1-2H3
• InChIKey: JTGHYEAPFZQXFJ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.17
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3305189) is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-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 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)c(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c(OC)c1.

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

The InChIKey is JTGHYEAPFZQXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33ClFN3O7/c1-51-26-18-31(46)34(32(19-26)52-2)35-27-16-17-28-33(38(49)44(36(28)47)25-6-4-3-5-7-25)29(27)20-30-37(48)45(43-24-14-12-23(42)13-15-24)39(50)40(30,35)21-8-10-22(41)11-9-21/h3-16,18-19,28-30,33,35,43,46H,17,20H2,1-2H3.

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

6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 722.17 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3305189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).