6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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

C27H15Cl3F5N3O6 — CID 4120622

About 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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-(2-chloro-4-hydroxyphenyl)-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 4120622) has the molecular formula C27H15Cl3F5N3O6 and a molecular weight of 678.78 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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-(2-chloro-4-hydroxyphenyl)-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: 4120622
• Molecular Formula: C27H15Cl3F5N3O6
• Molecular Weight: 678.78 g/mol
• Exact Mass: 676.99
• IUPAC Name: 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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: NC(=O)N1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3ccc(O)cc3Cl)C2C1=O
• InChI: InChI=1S/C27H15Cl3F5N3O6/c28-12-5-7(39)1-2-9(12)14-8-3-4-10-13(22(41)38(21(10)40)25(36)44)11(8)6-26(29)23(42)37(24(43)27(14,26)30)20-18(34)16(32)15(31)17(33)19(20)35/h1-3,5,10-11,13-14,39H,4,6H2,(H2,36,44)
• InChIKey: DBPVCLIKLVOMGF-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 138.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.78
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
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-chloro-4-hydroxyphenyl)-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-(2-chloro-4-hydroxyphenyl)-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 4120622) is 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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-(2-chloro-4-hydroxyphenyl)-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-(2-chloro-4-hydroxyphenyl)-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 NC(=O)N1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3ccc(O)cc3Cl)C2C1=O.

What is the InChIKey of 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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 DBPVCLIKLVOMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15Cl3F5N3O6/c28-12-5-7(39)1-2-9(12)14-8-3-4-10-13(22(41)38(21(10)40)25(36)44)11(8)6-26(29)23(42)37(24(43)27(14,26)30)20-18(34)16(32)15(31)17(33)19(20)35/h1-3,5,10-11,13-14,39H,4,6H2,(H2,36,44).

What are the key properties of 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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-(2-chloro-4-hydroxyphenyl)-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 678.78 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-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 4120622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).