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

C41H36ClN3O6 — CID 4676695

About 2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-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)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4676695) has the molecular formula C41H36ClN3O6 and a molecular weight of 702.21 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-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)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4676695
• Molecular Formula: C41H36ClN3O6
• Molecular Weight: 702.21 g/mol
• Exact Mass: 701.23
• IUPAC Name: 2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c(O)c1
• InChI: InChI=1S/C41H36ClN3O6/c1-22-9-12-25(13-10-22)43-45-38(48)32-21-31-28(17-18-30-35(31)39(49)44(37(30)47)26-14-11-23(2)33(42)19-26)36(29-16-15-27(51-3)20-34(29)46)41(32,40(45)50)24-7-5-4-6-8-24/h4-17,19-20,30-32,35-36,43,46H,18,21H2,1-3H3
• InChIKey: YVFXCCOQIHZFIS-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.21
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-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)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4676695) is 2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-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)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-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)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)c(O)c1.

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

The InChIKey is YVFXCCOQIHZFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36ClN3O6/c1-22-9-12-25(13-10-22)43-45-38(48)32-21-31-28(17-18-30-35(31)39(49)44(37(30)47)26-14-11-23(2)33(42)19-26)36(29-16-15-27(51-3)20-34(29)46)41(32,40(45)50)24-7-5-4-6-8-24/h4-17,19-20,30-32,35-36,43,46H,18,21H2,1-3H3.

What are the key properties of 2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-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)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-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 702.21 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-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 4676695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).