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

C28H17Cl3F5N3O7 — CID 4225314

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

6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 4225314) has the molecular formula C28H17Cl3F5N3O7 and a molecular weight of 708.81 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 4225314
• Molecular Formula: C28H17Cl3F5N3O7
• Molecular Weight: 708.81 g/mol
• Exact Mass: 707.01
• IUPAC Name: 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: COc1cc(C2C3=CCC4C(=O)N(C(N)=O)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(Cl)c1O
• InChI: InChI=1S/C28H17Cl3F5N3O7/c1-46-12-5-7(4-11(29)21(12)40)14-8-2-3-9-13(23(42)39(22(9)41)26(37)45)10(8)6-27(30)24(43)38(25(44)28(14,27)31)20-18(35)16(33)15(32)17(34)19(20)36/h2,4-5,9-10,13-14,40H,3,6H2,1H3,(H2,37,45)
• InChIKey: CLRGOEJISHRLJL-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 147.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.81
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The IUPAC name of 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (CID 4225314) is 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

What is the SMILES notation for 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The canonical SMILES for 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is COc1cc(C2C3=CCC4C(=O)N(C(N)=O)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(Cl)c1O.

What is the InChIKey of 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The InChIKey is CLRGOEJISHRLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl3F5N3O7/c1-46-12-5-7(4-11(29)21(12)40)14-8-2-3-9-13(23(42)39(22(9)41)26(37)45)10(8)6-27(30)24(43)38(25(44)28(14,27)31)20-18(35)16(33)15(32)17(34)19(20)36/h2,4-5,9-10,13-14,40H,3,6H2,1H3,(H2,37,45).

What are the key properties of 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 708.81 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 4225314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).