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

C42H34ClN3O9 — CID 4191003

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

8-(3-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4191003) has the molecular formula C42H34ClN3O9 and a molecular weight of 760.20 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4191003
• Molecular Formula: C42H34ClN3O9
• Molecular Weight: 760.20 g/mol
• Exact Mass: 759.20
• IUPAC Name: 8-(3-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C=CC2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C23c2ccccc2)cc(OC)c1O
• InChI: InChI=1S/C42H34ClN3O9/c1-54-34-19-23(20-35(55-2)37(34)47)11-18-32-29-16-17-30-36(40(50)44(38(30)48)26-12-14-27(15-13-26)46(52)53)31(29)22-33-39(49)45(28-10-6-9-25(43)21-28)41(51)42(32,33)24-7-4-3-5-8-24/h3-16,18-21,30-33,36,47H,17,22H2,1-2H3
• InChIKey: ADTYICBMPDJISD-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 156.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.20
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(3-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4191003) is 8-(3-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-nitrophenyl)-6a-phenyl-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-(3-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(3-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C23c2ccccc2)cc(OC)c1O.

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

The InChIKey is ADTYICBMPDJISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34ClN3O9/c1-54-34-19-23(20-35(55-2)37(34)47)11-18-32-29-16-17-30-36(40(50)44(38(30)48)26-12-14-27(15-13-26)46(52)53)31(29)22-33-39(49)45(28-10-6-9-25(43)21-28)41(51)42(32,33)24-7-4-3-5-8-24/h3-16,18-21,30-33,36,47H,17,22H2,1-2H3.

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

8-(3-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 760.20 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4191003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).