2,8-bis(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H36N2O6 — CID 4100975

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

2,8-bis(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4100975) has the molecular formula C37H36N2O6 and a molecular weight of 604.70 g/mol. Its IUPAC name is 2,8-bis(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2,8-bis(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4100975
• Molecular Formula: C37H36N2O6
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.26
• IUPAC Name: 2,8-bis(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6ccc(CC)cc6)C(=O)C5C4c4c(O)cccc4OC)C3C2=O)cc1
• InChI: InChI=1S/C37H36N2O6/c1-4-20-9-13-22(14-10-20)38-34(41)25-18-17-24-26(30(25)36(38)43)19-27-32(31(24)33-28(40)7-6-8-29(33)45-3)37(44)39(35(27)42)23-15-11-21(5-2)12-16-23/h6-17,25-27,30-32,40H,4-5,18-19H2,1-3H3
• InChIKey: JSOABYNHJRHODC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	5.57
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 2,8-bis(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2,8-bis(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4100975) is 2,8-bis(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 2,8-bis(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6ccc(CC)cc6)C(=O)C5C4c4c(O)cccc4OC)C3C2=O)cc1.

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

The InChIKey is JSOABYNHJRHODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O6/c1-4-20-9-13-22(14-10-20)38-34(41)25-18-17-24-26(30(25)36(38)43)19-27-32(31(24)33-28(40)7-6-8-29(33)45-3)37(44)39(35(27)42)23-15-11-21(5-2)12-16-23/h6-17,25-27,30-32,40H,4-5,18-19H2,1-3H3.

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

2,8-bis(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 604.70 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4100975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).