6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H36Cl3N3O6 — CID 4189815

About 6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4189815) has the molecular formula C39H36Cl3N3O6 and a molecular weight of 749.09 g/mol. Its IUPAC name is 6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4189815
• Molecular Formula: C39H36Cl3N3O6
• Molecular Weight: 749.09 g/mol
• Exact Mass: 747.17
• IUPAC Name: 6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C5CCCCC5)C(=O)C42)C3c2cc(Cl)ccc2O)cc1
• InChI: InChI=1S/C39H36Cl3N3O6/c1-51-24-11-7-20(8-12-24)39-29(36(48)45(38(39)50)43-31-15-9-22(41)18-30(31)42)19-27-25(34(39)28-17-21(40)10-16-32(28)46)13-14-26-33(27)37(49)44(35(26)47)23-5-3-2-4-6-23/h7-13,15-18,23,26-27,29,33-34,43,46H,2-6,14,19H2,1H3
• InChIKey: GDMGDJZABLILDV-UHFFFAOYSA-N
• XLogP: 7.68
• 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	749.09
LogP ≤ 5	7.68
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 6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4189815) is 6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C5CCCCC5)C(=O)C42)C3c2cc(Cl)ccc2O)cc1.

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

The InChIKey is GDMGDJZABLILDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Cl3N3O6/c1-51-24-11-7-20(8-12-24)39-29(36(48)45(38(39)50)43-31-15-9-22(41)18-30(31)42)19-27-25(34(39)28-17-21(40)10-16-32(28)46)13-14-26-33(27)37(49)44(35(26)47)23-5-3-2-4-6-23/h7-13,15-18,23,26-27,29,33-34,43,46H,2-6,14,19H2,1H3.

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

6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 749.09 g/mol, XLogP of 7.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloro-2-hydroxyphenyl)-2-cyclohexyl-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4189815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).