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

C40H33IN2O6 — CID 4085323

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

6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4085323) has the molecular formula C40H33IN2O6 and a molecular weight of 764.62 g/mol. Its IUPAC name is 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4085323
• Molecular Formula: C40H33IN2O6
• Molecular Weight: 764.62 g/mol
• Exact Mass: 764.14
• IUPAC Name: 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(c4ccc(I)cc4)C(=O)C31)C2c1ccc(OCc2ccccc2)cc1O
• InChI: InChI=1S/C40H33IN2O6/c1-40-32(37(46)43(39(40)48)25-10-6-3-7-11-25)21-31-28(18-19-30-34(31)38(47)42(36(30)45)26-14-12-24(41)13-15-26)35(40)29-17-16-27(20-33(29)44)49-22-23-8-4-2-5-9-23/h2-18,20,30-32,34-35,44H,19,21-22H2,1H3
• InChIKey: JQYBLITXUTWTQJ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.62
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4085323) is 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-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 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(c4ccc(I)cc4)C(=O)C31)C2c1ccc(OCc2ccccc2)cc1O.

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

The InChIKey is JQYBLITXUTWTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33IN2O6/c1-40-32(37(46)43(39(40)48)25-10-6-3-7-11-25)21-31-28(18-19-30-34(31)38(47)42(36(30)45)26-14-12-24(41)13-15-26)35(40)29-17-16-27(20-33(29)44)49-22-23-8-4-2-5-9-23/h2-18,20,30-32,34-35,44H,19,21-22H2,1H3.

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

6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 764.62 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxy-4-phenylmethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4085323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).