6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H28I2N2O6 — CID 4982591

About 6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4982591) has the molecular formula C34H28I2N2O6 and a molecular weight of 814.41 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4982591
• Molecular Formula: C34H28I2N2O6
• Molecular Weight: 814.41 g/mol
• Exact Mass: 814.00
• IUPAC Name: 6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(I)cc4)C(=O)C32)ccc1O
• InChI: InChI=1S/C34H28I2N2O6/c1-2-44-27-15-17(3-14-26(27)39)28-22-12-13-23-29(33(42)37(31(23)40)20-8-4-18(35)5-9-20)24(22)16-25-30(28)34(43)38(32(25)41)21-10-6-19(36)7-11-21/h3-12,14-15,23-25,28-30,39H,2,13,16H2,1H3
• InChIKey: JIYVZMPFRRYBTI-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.41
LogP ≤ 5	6.05
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-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4982591) is 6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc(C2C3=CCC4C(=O)N(c5ccc(I)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(I)cc4)C(=O)C32)ccc1O.

What is the InChIKey of 6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is JIYVZMPFRRYBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28I2N2O6/c1-2-44-27-15-17(3-14-26(27)39)28-22-12-13-23-29(33(42)37(31(23)40)20-8-4-18(35)5-9-20)24(22)16-25-30(28)34(43)38(32(25)41)21-10-6-19(36)7-11-21/h3-12,14-15,23-25,28-30,39H,2,13,16H2,1H3.

What are the key properties of 6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 814.41 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-ethoxy-4-hydroxyphenyl)-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4982591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).