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

C36H31Cl2N3O8 — CID 5077195

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

8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5077195) has the molecular formula C36H31Cl2N3O8 and a molecular weight of 704.56 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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: 8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5077195
• Molecular Formula: C36H31Cl2N3O8
• Molecular Weight: 704.56 g/mol
• Exact Mass: 703.15
• IUPAC Name: 8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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(O)C(=O)C42)C3C=Cc2ccc(O)c(OC)c2)cc1
• InChI: InChI=1S/C36H31Cl2N3O8/c1-48-21-8-5-19(6-9-21)36-25(12-3-18-4-14-29(42)30(15-18)49-2)22-10-11-23-31(34(45)41(47)32(23)43)24(22)17-26(36)33(44)40(35(36)46)39-28-13-7-20(37)16-27(28)38/h3-10,12-16,23-26,31,39,42,47H,11,17H2,1-2H3
• InChIKey: IEBPSLXRGLGKHP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 145.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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)-2-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5077195) is 8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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(O)C(=O)C42)C3C=Cc2ccc(O)c(OC)c2)cc1.

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

The InChIKey is IEBPSLXRGLGKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Cl2N3O8/c1-48-21-8-5-19(6-9-21)36-25(12-3-18-4-14-29(42)30(15-18)49-2)22-10-11-23-31(34(45)41(47)32(23)43)24(22)17-26(36)33(44)40(35(36)46)39-28-13-7-20(37)16-27(28)38/h3-10,12-16,23-26,31,39,42,47H,11,17H2,1-2H3.

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

8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 704.56 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 5077195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).