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

C41H34Cl2N4O10 — CID 4062378

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

8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4062378) has the molecular formula C41H34Cl2N4O10 and a molecular weight of 813.65 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-2-(4-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-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4062378
• Molecular Formula: C41H34Cl2N4O10
• Molecular Weight: 813.65 g/mol
• Exact Mass: 812.17
• IUPAC Name: 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-2-(4-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(c5ccc([N+](=O)[O-])cc5)C(=O)C42)C3c2cc(OC)c(O)c(OC)c2)cc1
• InChI: InChI=1S/C41H34Cl2N4O10/c1-55-25-11-4-21(5-12-25)41-29(38(50)46(40(41)52)44-31-15-6-22(42)18-30(31)43)19-28-26(35(41)20-16-32(56-2)36(48)33(17-20)57-3)13-14-27-34(28)39(51)45(37(27)49)23-7-9-24(10-8-23)47(53)54/h4-13,15-18,27-29,34-35,44,48H,14,19H2,1-3H3
• InChIKey: KMOPZJBXJUTOAI-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 177.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.65
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-2-(4-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-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4062378) is 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-2-(4-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-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-2-(4-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-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-2-(4-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(c5ccc([N+](=O)[O-])cc5)C(=O)C42)C3c2cc(OC)c(O)c(OC)c2)cc1.

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

The InChIKey is KMOPZJBXJUTOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34Cl2N4O10/c1-55-25-11-4-21(5-12-25)41-29(38(50)46(40(41)52)44-31-15-6-22(42)18-30(31)43)19-28-26(35(41)20-16-32(56-2)36(48)33(17-20)57-3)13-14-27-34(28)39(51)45(37(27)49)23-7-9-24(10-8-23)47(53)54/h4-13,15-18,27-29,34-35,44,48H,14,19H2,1-3H3.

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

8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 813.65 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-dichloroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4062378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).