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

C40H32Cl2N4O9 — CID 4522591

About 8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(3-nitrophenyl)-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-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4522591) has the molecular formula C40H32Cl2N4O9 and a molecular weight of 783.62 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(3-nitrophenyl)-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-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4522591
• Molecular Formula: C40H32Cl2N4O9
• Molecular Weight: 783.62 g/mol
• Exact Mass: 782.15
• IUPAC Name: 8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(3-nitrophenyl)-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(c5cccc([N+](=O)[O-])c5)C(=O)C42)C3c2ccc(OC)c(O)c2)cc1
• InChI: InChI=1S/C40H32Cl2N4O9/c1-54-25-10-7-21(8-11-25)40-29(37(49)45(39(40)51)43-31-14-9-22(41)17-30(31)42)19-28-26(35(40)20-6-15-33(55-2)32(47)16-20)12-13-27-34(28)38(50)44(36(27)48)23-4-3-5-24(18-23)46(52)53/h3-12,14-18,27-29,34-35,43,47H,13,19H2,1-2H3
• InChIKey: NHNGCSLZDNFRTL-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 168.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.62
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)-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-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4522591) is 8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(3-nitrophenyl)-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-(3-nitrophenyl)-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-(3-nitrophenyl)-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(c5cccc([N+](=O)[O-])c5)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-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is NHNGCSLZDNFRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Cl2N4O9/c1-54-25-10-7-21(8-11-25)40-29(37(49)45(39(40)51)43-31-14-9-22(41)17-30(31)42)19-28-26(35(40)20-6-15-33(55-2)32(47)16-20)12-13-27-34(28)38(50)44(36(27)48)23-4-3-5-24(18-23)46(52)53/h3-12,14-18,27-29,34-35,43,47H,13,19H2,1-2H3.

What are the key properties of 8-(2,4-dichloroanilino)-6-(3-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-2-(3-nitrophenyl)-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-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 783.62 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4522591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).