8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H36ClFN2O5 — CID 4319476

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

8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4319476) has the molecular formula C35H36ClFN2O5 and a molecular weight of 619.13 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-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)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4319476
• Molecular Formula: C35H36ClFN2O5
• Molecular Weight: 619.13 g/mol
• Exact Mass: 618.23
• IUPAC Name: 8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)cc(C)c1O
• InChI: InChI=1S/C35H36ClFN2O5/c1-17-13-19(14-18(2)30(17)40)29-22-10-11-23-28(33(43)38(31(23)41)20-7-5-4-6-8-20)24(22)16-25-32(42)39(34(44)35(25,29)3)21-9-12-27(37)26(36)15-21/h9-10,12-15,20,23-25,28-29,40H,4-8,11,16H2,1-3H3
• InChIKey: GXPSSXSKCQTHIF-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.13
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-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)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4319476) is 8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-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)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-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)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)cc(C)c1O.

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

The InChIKey is GXPSSXSKCQTHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClFN2O5/c1-17-13-19(14-18(2)30(17)40)29-22-10-11-23-28(33(43)38(31(23)41)20-7-5-4-6-8-20)24(22)16-25-32(42)39(34(44)35(25,29)3)21-9-12-27(37)26(36)15-21/h9-10,12-15,20,23-25,28-29,40H,4-8,11,16H2,1-3H3.

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

8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 619.13 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4319476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).