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

C28H18Cl2F6N2O5 — CID 3526357

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

6a,9a-dichloro-2-ethyl-6-(3-fluoro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3526357) has the molecular formula C28H18Cl2F6N2O5 and a molecular weight of 647.36 g/mol. Its IUPAC name is 6a,9a-dichloro-2-ethyl-6-(3-fluoro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-6-(3-fluoro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3526357
• Molecular Formula: C28H18Cl2F6N2O5
• Molecular Weight: 647.36 g/mol
• Exact Mass: 646.05
• IUPAC Name: 6a,9a-dichloro-2-ethyl-6-(3-fluoro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3cccc(F)c3O)C2C1=O
• InChI: InChI=1S/C28H18Cl2F6N2O5/c1-2-37-23(40)10-7-6-9-12(14(10)24(37)41)8-27(29)25(42)38(21-19(35)17(33)16(32)18(34)20(21)36)26(43)28(27,30)15(9)11-4-3-5-13(31)22(11)39/h3-6,10,12,14-15,39H,2,7-8H2,1H3
• InChIKey: AWCCYNBKSWFAEZ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.36
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-6-(3-fluoro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-6-(3-fluoro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3526357) is 6a,9a-dichloro-2-ethyl-6-(3-fluoro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-6-(3-fluoro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-6-(3-fluoro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3cccc(F)c3O)C2C1=O.

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

The InChIKey is AWCCYNBKSWFAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F6N2O5/c1-2-37-23(40)10-7-6-9-12(14(10)24(37)41)8-27(29)25(42)38(21-19(35)17(33)16(32)18(34)20(21)36)26(43)28(27,30)15(9)11-4-3-5-13(31)22(11)39/h3-6,10,12,14-15,39H,2,7-8H2,1H3.

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

6a,9a-dichloro-2-ethyl-6-(3-fluoro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 647.36 g/mol, XLogP of 4.81, 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-6-(3-fluoro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3526357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).