6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C28H23Cl2FN2O5 — CID 3390062

About 6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3390062) has the molecular formula C28H23Cl2FN2O5 and a molecular weight of 557.41 g/mol. Its IUPAC name is 6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3390062
• Molecular Formula: C28H23Cl2FN2O5
• Molecular Weight: 557.41 g/mol
• Exact Mass: 556.10
• IUPAC Name: 6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3ccccc3O)C2C1=O
• InChI: InChI=1S/C28H23Cl2FN2O5/c1-2-32-23(35)18-12-11-16-19(21(18)24(32)36)13-27(29)25(37)33(15-9-7-14(31)8-10-15)26(38)28(27,30)22(16)17-5-3-4-6-20(17)34/h3-11,18-19,21-22,34H,2,12-13H2,1H3
• InChIKey: QFIVMUKBKIFVQA-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.41
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3390062) is 6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3ccccc3O)C2C1=O.

What is the InChIKey of 6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is QFIVMUKBKIFVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2FN2O5/c1-2-32-23(35)18-12-11-16-19(21(18)24(32)36)13-27(29)25(37)33(15-9-7-14(31)8-10-15)26(38)28(27,30)22(16)17-5-3-4-6-20(17)34/h3-11,18-19,21-22,34H,2,12-13H2,1H3.

What are the key properties of 6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 557.41 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3390062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).