2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H32Cl2FN3O7 — CID 5239665

About 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5239665) has the molecular formula C40H32Cl2FN3O7 and a molecular weight of 756.61 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5239665
• Molecular Formula: C40H32Cl2FN3O7
• Molecular Weight: 756.61 g/mol
• Exact Mass: 755.16
• IUPAC Name: 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C3C2CC2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)C12Cl
• InChI: InChI=1S/C40H32Cl2FN3O7/c1-52-30-18-26(47)19-31(53-2)33(30)34-27-16-17-28-32(36(49)45(35(28)48)24-14-10-23(11-15-24)44-22-6-4-3-5-7-22)29(27)20-39(41)37(50)46(38(51)40(34,39)42)25-12-8-21(43)9-13-25/h3-16,18-19,28-29,32,34,44,47H,17,20H2,1-2H3
• InChIKey: SGMMSPQQRMXUAF-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.61
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5239665) is 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C3C2CC2(Cl)C(=O)N(c3ccc(F)cc3)C(=O)C12Cl.

What is the InChIKey of 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is SGMMSPQQRMXUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Cl2FN3O7/c1-52-30-18-26(47)19-31(53-2)33(30)34-27-16-17-28-32(36(49)45(35(28)48)24-14-10-23(11-15-24)44-22-6-4-3-5-7-22)29(27)20-39(41)37(50)46(38(51)40(34,39)42)25-12-8-21(43)9-13-25/h3-16,18-19,28-29,32,34,44,47H,17,20H2,1-2H3.

What are the key properties of 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 756.61 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5239665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).