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

C28H19Cl2F5N2O6 — CID 5233919

About 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-2-methyl-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-6-(2-hydroxy-5-methoxyphenyl)-2-methyl-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 5233919) has the molecular formula C28H19Cl2F5N2O6 and a molecular weight of 645.36 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-2-methyl-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-6-(2-hydroxy-5-methoxyphenyl)-2-methyl-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: 5233919
• Molecular Formula: C28H19Cl2F5N2O6
• Molecular Weight: 645.36 g/mol
• Exact Mass: 644.05
• IUPAC Name: 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-2-methyl-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(O)c(C2C3=CCC4C(=O)N(C)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)c1
• InChI: InChI=1S/C28H19Cl2F5N2O6/c1-36-23(39)11-5-4-10-13(15(11)24(36)40)8-27(29)25(41)37(22-20(34)18(32)17(31)19(33)21(22)35)26(42)28(27,30)16(10)12-7-9(43-2)3-6-14(12)38/h3-4,6-7,11,13,15-16,38H,5,8H2,1-2H3
• InChIKey: DBEQRRZKRXWRDE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.36
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-6-(2-hydroxy-5-methoxyphenyl)-2-methyl-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-6-(2-hydroxy-5-methoxyphenyl)-2-methyl-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5233919) is 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-2-methyl-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-6-(2-hydroxy-5-methoxyphenyl)-2-methyl-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-6-(2-hydroxy-5-methoxyphenyl)-2-methyl-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(O)c(C2C3=CCC4C(=O)N(C)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)c1.

What is the InChIKey of 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-2-methyl-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 DBEQRRZKRXWRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2F5N2O6/c1-36-23(39)11-5-4-10-13(15(11)24(36)40)8-27(29)25(41)37(22-20(34)18(32)17(31)19(33)21(22)35)26(42)28(27,30)16(10)12-7-9(43-2)3-6-14(12)38/h3-4,6-7,11,13,15-16,38H,5,8H2,1-2H3.

What are the key properties of 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-2-methyl-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-6-(2-hydroxy-5-methoxyphenyl)-2-methyl-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 645.36 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-2-methyl-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 5233919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).