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

C42H37ClFN3O7 — CID 4986641

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

6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4986641) has the molecular formula C42H37ClFN3O7 and a molecular weight of 750.22 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-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)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4986641
• Molecular Formula: C42H37ClFN3O7
• Molecular Weight: 750.22 g/mol
• Exact Mass: 749.23
• IUPAC Name: 6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C4c4c(O)cc(OC)cc4OC)C3C2=O)cc1
• InChI: InChI=1S/C42H37ClFN3O7/c1-4-22-5-15-27(16-6-22)46-38(49)30-18-17-29-31(35(30)40(46)51)21-32-39(50)47(45-26-13-11-25(44)12-14-26)41(52)42(32,23-7-9-24(43)10-8-23)37(29)36-33(48)19-28(53-2)20-34(36)54-3/h5-17,19-20,30-32,35,37,45,48H,4,18,21H2,1-3H3
• InChIKey: ZBHRFWNVEZWHAZ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.22
LogP ≤ 5	6.95
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)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-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)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4986641) is 6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-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)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-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)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C4c4c(O)cc(OC)cc4OC)C3C2=O)cc1.

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

The InChIKey is ZBHRFWNVEZWHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37ClFN3O7/c1-4-22-5-15-27(16-6-22)46-38(49)30-18-17-29-31(35(30)40(46)51)21-32-39(50)47(45-26-13-11-25(44)12-14-26)41(52)42(32,23-7-9-24(43)10-8-23)37(29)36-33(48)19-28(53-2)20-34(36)54-3/h5-17,19-20,30-32,35,37,45,48H,4,18,21H2,1-3H3.

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

6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 750.22 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4986641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).