6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H25F3N2O6 — CID 4100250

About 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4100250) has the molecular formula C33H25F3N2O6 and a molecular weight of 602.57 g/mol. Its IUPAC name is 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4100250
• Molecular Formula: C33H25F3N2O6
• Molecular Weight: 602.57 g/mol
• Exact Mass: 602.17
• IUPAC Name: 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4C(=O)N(c5ccccc5)C(=O)C4C3c3cc(OC(F)(F)F)ccc3O)C2C(=O)N1c1ccccc1
• InChI: InChI=1S/C33H25F3N2O6/c34-33(35,36)44-19-11-14-25(39)23(15-19)26-20-12-13-21-27(31(42)37(29(21)40)17-7-3-1-4-8-17)22(20)16-24-28(26)32(43)38(30(24)41)18-9-5-2-6-10-18/h1-12,14-15,21-22,24,26-28,39H,13,16H2
• InChIKey: MLMNKTGPEPQTHY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4100250) is 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(c5ccccc5)C(=O)C4C3c3cc(OC(F)(F)F)ccc3O)C2C(=O)N1c1ccccc1.

What is the InChIKey of 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is MLMNKTGPEPQTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N2O6/c34-33(35,36)44-19-11-14-25(39)23(15-19)26-20-12-13-21-27(31(42)37(29(21)40)17-7-3-1-4-8-17)22(20)16-24-28(26)32(43)38(30(24)41)18-9-5-2-6-10-18/h1-12,14-15,21-22,24,26-28,39H,13,16H2.

What are the key properties of 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 602.57 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4100250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).