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

C41H35ClFN3O5 — CID 4547036

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

2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4547036) has the molecular formula C41H35ClFN3O5 and a molecular weight of 704.20 g/mol. Its IUPAC name is 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4547036
• Molecular Formula: C41H35ClFN3O5
• Molecular Weight: 704.20 g/mol
• Exact Mass: 703.22
• IUPAC Name: 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc(C2C3=CCC4C(=O)N(Cc5ccccc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)cc(C)c1O
• InChI: InChI=1S/C41H35ClFN3O5/c1-22-18-25(19-23(2)36(22)47)35-30-16-17-31-34(39(50)45(37(31)48)21-24-6-4-3-5-7-24)32(30)20-33-38(49)46(44-29-14-12-28(43)13-15-29)40(51)41(33,35)26-8-10-27(42)11-9-26/h3-16,18-19,31-35,44,47H,17,20-21H2,1-2H3
• InChIKey: XGHDLTAULNFRGO-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.20
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
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-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4547036) is 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-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-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(Cc5ccccc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)cc(C)c1O.

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

The InChIKey is XGHDLTAULNFRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35ClFN3O5/c1-22-18-25(19-23(2)36(22)47)35-30-16-17-31-34(39(50)45(37(31)48)21-24-6-4-3-5-7-24)32(30)20-33-38(49)46(44-29-14-12-28(43)13-15-29)40(51)41(33,35)26-8-10-27(42)11-9-26/h3-16,18-19,31-35,44,47H,17,20-21H2,1-2H3.

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

2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 704.20 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4547036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).