8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C31H26ClFN2O6 — CID 4104196

About 8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4104196) has the molecular formula C31H26ClFN2O6 and a molecular weight of 577.01 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4104196
• Molecular Formula: C31H26ClFN2O6
• Molecular Weight: 577.01 g/mol
• Exact Mass: 576.15
• IUPAC Name: 8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN1C(=O)C2CC=C3C(CC4C(=O)N(c5ccc(F)c(Cl)c5)C(=O)C4(C)C3C3=COc4ccc(O)cc4C3)C2C1=O
• InChI: InChI=1S/C31H26ClFN2O6/c1-31-21(28(38)35(30(31)40)16-3-7-23(33)22(32)11-16)12-20-18(5-6-19-25(20)29(39)34(2)27(19)37)26(31)15-9-14-10-17(36)4-8-24(14)41-13-15/h3-5,7-8,10-11,13,19-21,25-26,36H,6,9,12H2,1-2H3
• InChIKey: AGHGRPWLKVUHOG-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.01
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
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 8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4104196) is 8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)C2CC=C3C(CC4C(=O)N(c5ccc(F)c(Cl)c5)C(=O)C4(C)C3C3=COc4ccc(O)cc4C3)C2C1=O.

What is the InChIKey of 8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is AGHGRPWLKVUHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN2O6/c1-31-21(28(38)35(30(31)40)16-3-7-23(33)22(32)11-16)12-20-18(5-6-19-25(20)29(39)34(2)27(19)37)26(31)15-9-14-10-17(36)4-8-24(14)41-13-15/h3-5,7-8,10-11,13,19-21,25-26,36H,6,9,12H2,1-2H3.

What are the key properties of 8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 577.01 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4104196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).