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

C39H33Cl2N3O7S — CID 5128802

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

8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5128802) has the molecular formula C39H33Cl2N3O7S and a molecular weight of 758.68 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5128802
• Molecular Formula: C39H33Cl2N3O7S
• Molecular Weight: 758.68 g/mol
• Exact Mass: 757.14
• IUPAC Name: 8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(thiophen-2-ylmethyl)-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(Cc5cccs5)C(=O)C42)C3c2ccc(OC)c(O)c2)cc1
• InChI: InChI=1S/C39H33Cl2N3O7S/c1-50-23-9-6-21(7-10-23)39-28(36(47)44(38(39)49)42-30-13-8-22(40)17-29(30)41)18-27-25(34(39)20-5-14-32(51-2)31(45)16-20)11-12-26-33(27)37(48)43(35(26)46)19-24-4-3-15-52-24/h3-11,13-17,26-28,33-34,42,45H,12,18-19H2,1-2H3
• InChIKey: WCVARUVCOCWKDB-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.68
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5128802) is 8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(thiophen-2-ylmethyl)-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-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(thiophen-2-ylmethyl)-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(Cc5cccs5)C(=O)C42)C3c2ccc(OC)c(O)c2)cc1.

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

The InChIKey is WCVARUVCOCWKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Cl2N3O7S/c1-50-23-9-6-21(7-10-23)39-28(36(47)44(38(39)49)42-30-13-8-22(40)17-29(30)41)18-27-25(34(39)20-5-14-32(51-2)31(45)16-20)11-12-26-33(27)37(48)43(35(26)46)19-24-4-3-15-52-24/h3-11,13-17,26-28,33-34,42,45H,12,18-19H2,1-2H3.

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

8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 758.68 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5128802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).