6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid

C39H34ClF3N2O8 — CID 4200049

About 6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid

6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (PubChem CID 4200049) has the molecular formula C39H34ClF3N2O8 and a molecular weight of 751.15 g/mol. Its IUPAC name is 6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 4200049
• Molecular Formula: C39H34ClF3N2O8
• Molecular Weight: 751.15 g/mol
• Exact Mass: 750.20
• IUPAC Name: 6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3cc(OC(F)(F)F)ccc3O)C2C1=O
• InChI: InChI=1S/C39H34ClF3N2O8/c40-22-10-7-11-23(18-22)45-35(50)29-20-27-25(14-15-26-32(27)36(51)44(34(26)49)17-6-2-5-12-31(47)48)33(38(29,37(45)52)21-8-3-1-4-9-21)28-19-24(13-16-30(28)46)53-39(41,42)43/h1,3-4,7-11,13-14,16,18-19,26-27,29,32-33,46H,2,5-6,12,15,17,20H2,(H,47,48)
• InChIKey: OOIGJSWIYXAAPZ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.15
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (CID 4200049) is 6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3cc(OC(F)(F)F)ccc3O)C2C1=O.

What is the InChIKey of 6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The InChIKey is OOIGJSWIYXAAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClF3N2O8/c40-22-10-7-11-23(18-22)45-35(50)29-20-27-25(14-15-26-32(27)36(51)44(34(26)49)17-6-2-5-12-31(47)48)33(38(29,37(45)52)21-8-3-1-4-9-21)28-19-24(13-16-30(28)46)53-39(41,42)43/h1,3-4,7-11,13-14,16,18-19,26-27,29,32-33,46H,2,5-6,12,15,17,20H2,(H,47,48).

What are the key properties of 6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid has a molecular weight of 751.15 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 4200049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).