2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H34Cl2N2O6 — CID 5061903

About 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5061903) has the molecular formula C41H34Cl2N2O6 and a molecular weight of 721.64 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5061903
• Molecular Formula: C41H34Cl2N2O6
• Molecular Weight: 721.64 g/mol
• Exact Mass: 720.18
• IUPAC Name: 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)ccc1O
• InChI: InChI=1S/C41H34Cl2N2O6/c1-3-51-34-18-23(13-17-33(34)46)36-28-15-16-29-35(39(49)44(37(29)47)27-14-12-22(2)32(43)20-27)30(28)21-31-38(48)45(26-11-7-10-25(42)19-26)40(50)41(31,36)24-8-5-4-6-9-24/h4-15,17-20,29-31,35-36,46H,3,16,21H2,1-2H3
• InChIKey: BXVSQMUPRHRAQR-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.64
LogP ≤ 5	7.77
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 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5061903) is 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-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 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)ccc1O.

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

The InChIKey is BXVSQMUPRHRAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34Cl2N2O6/c1-3-51-34-18-23(13-17-33(34)46)36-28-15-16-29-35(39(49)44(37(29)47)27-14-12-22(2)32(43)20-27)30(28)21-31-38(48)45(26-11-7-10-25(42)19-26)40(50)41(31,36)24-8-5-4-6-9-24/h4-15,17-20,29-31,35-36,46H,3,16,21H2,1-2H3.

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

2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-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 721.64 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-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 5061903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).