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

C36H33FN2O5 — CID 4125308

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

2,8-bis(4-ethylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4125308) has the molecular formula C36H33FN2O5 and a molecular weight of 592.67 g/mol. Its IUPAC name is 2,8-bis(4-ethylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-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-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4125308
• Molecular Formula: C36H33FN2O5
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.24
• IUPAC Name: 2,8-bis(4-ethylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-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)C5C4c4ccc(O)c(F)c4)C3C2=O)cc1
• InChI: InChI=1S/C36H33FN2O5/c1-3-19-5-10-22(11-6-19)38-33(41)25-15-14-24-26(31(25)35(38)43)18-27-32(30(24)21-9-16-29(40)28(37)17-21)36(44)39(34(27)42)23-12-7-20(4-2)8-13-23/h5-14,16-17,25-27,30-32,40H,3-4,15,18H2,1-2H3
• InChIKey: HYAKLBHKSAKEEE-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3-fluoro-4-hydroxyphenyl)-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-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4125308) is 2,8-bis(4-ethylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-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-(3-fluoro-4-hydroxyphenyl)-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-(3-fluoro-4-hydroxyphenyl)-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)C5C4c4ccc(O)c(F)c4)C3C2=O)cc1.

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

The InChIKey is HYAKLBHKSAKEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN2O5/c1-3-19-5-10-22(11-6-19)38-33(41)25-15-14-24-26(31(25)35(38)43)18-27-32(30(24)21-9-16-29(40)28(37)17-21)36(44)39(34(27)42)23-12-7-20(4-2)8-13-23/h5-14,16-17,25-27,30-32,40H,3-4,15,18H2,1-2H3.

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

2,8-bis(4-ethylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 592.67 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis(4-ethylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4125308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).