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

C39H30Cl2N2O6 — CID 4092090

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

8-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4092090) has the molecular formula C39H30Cl2N2O6 and a molecular weight of 693.58 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-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)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4092090
• Molecular Formula: C39H30Cl2N2O6
• Molecular Weight: 693.58 g/mol
• Exact Mass: 692.15
• IUPAC Name: 8-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)ccc1O
• InChI: InChI=1S/C39H30Cl2N2O6/c1-49-32-18-21(10-17-31(32)44)34-27-15-16-28-33(37(47)42(35(28)45)25-13-11-23(40)12-14-25)29(27)20-30-36(46)43(26-9-5-8-24(41)19-26)38(48)39(30,34)22-6-3-2-4-7-22/h2-15,17-19,28-30,33-34,44H,16,20H2,1H3
• InChIKey: OOXLINBKPRPJHW-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.58
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-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)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4092090) is 8-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-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)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-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)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3C(=O)N(c4cccc(Cl)c4)C(=O)C32c2ccccc2)ccc1O.

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

The InChIKey is OOXLINBKPRPJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30Cl2N2O6/c1-49-32-18-21(10-17-31(32)44)34-27-15-16-28-33(37(47)42(35(28)45)25-13-11-23(40)12-14-25)29(27)20-30-36(46)43(26-9-5-8-24(41)19-26)38(48)39(30,34)22-6-3-2-4-7-22/h2-15,17-19,28-30,33-34,44H,16,20H2,1H3.

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

8-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-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 693.58 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-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 4092090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).