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

C29H26ClFN2O5 — CID 4590622

About 8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4590622) has the molecular formula C29H26ClFN2O5 and a molecular weight of 536.99 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4590622
• Molecular Formula: C29H26ClFN2O5
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.15
• IUPAC Name: 8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc(C2C3=CCC4C(=O)N(C)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)ccc1O
• InChI: InChI=1S/C29H26ClFN2O5/c1-13-10-14(4-9-22(13)34)24-16-6-7-17-23(27(37)32(3)25(17)35)18(16)12-19-26(36)33(28(38)29(19,24)2)15-5-8-21(31)20(30)11-15/h4-6,8-11,17-19,23-24,34H,7,12H2,1-3H3
• InChIKey: MNDXESBFNZHYBK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	4.35
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)-6-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4590622) is 8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(C)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)ccc1O.

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

The InChIKey is MNDXESBFNZHYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN2O5/c1-13-10-14(4-9-22(13)34)24-16-6-7-17-23(27(37)32(3)25(17)35)18(16)12-19-26(36)33(28(38)29(19,24)2)15-5-8-21(31)20(30)11-15/h4-6,8-11,17-19,23-24,34H,7,12H2,1-3H3.

What are the key properties of 8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-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-(4-hydroxy-3-methylphenyl)-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 536.99 g/mol, XLogP of 4.35, 2 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)-6-(4-hydroxy-3-methylphenyl)-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 4590622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).