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

C41H35ClN2O6 — CID 3439392

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

8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3439392) has the molecular formula C41H35ClN2O6 and a molecular weight of 687.19 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3439392
• Molecular Formula: C41H35ClN2O6
• Molecular Weight: 687.19 g/mol
• Exact Mass: 686.22
• IUPAC Name: 8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-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(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccc(OC)c(O)c4)C3C2=O)cc1
• InChI: InChI=1S/C41H35ClN2O6/c1-3-23-12-15-27(16-13-23)43-37(46)30-18-17-29-31(35(30)39(43)48)22-32-38(47)44(28-11-7-10-26(42)21-28)40(49)41(32,25-8-5-4-6-9-25)36(29)24-14-19-34(50-2)33(45)20-24/h4-17,19-21,30-32,35-36,45H,3,18,22H2,1-2H3
• InChIKey: MQKHAVWLLKNAEY-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.19
LogP ≤ 5	6.98
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-chlorophenyl)-2-(4-ethylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3439392) is 8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-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-chlorophenyl)-2-(4-ethylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-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(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccc(OC)c(O)c4)C3C2=O)cc1.

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

The InChIKey is MQKHAVWLLKNAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35ClN2O6/c1-3-23-12-15-27(16-13-23)43-37(46)30-18-17-29-31(35(30)39(43)48)22-32-38(47)44(28-11-7-10-26(42)21-28)40(49)41(32,25-8-5-4-6-9-25)36(29)24-14-19-34(50-2)33(45)20-24/h4-17,19-21,30-32,35-36,45H,3,18,22H2,1-2H3.

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

8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 687.19 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3439392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).