2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C36H31F3N2O7 — CID 5216193

About 2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5216193) has the molecular formula C36H31F3N2O7 and a molecular weight of 660.65 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5216193
• Molecular Formula: C36H31F3N2O7
• Molecular Weight: 660.65 g/mol
• Exact Mass: 660.21
• IUPAC Name: 2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(CCc4ccc(O)cc4)C(=O)C31)C2c1cc(OC(F)(F)F)ccc1O
• InChI: InChI=1S/C36H31F3N2O7/c1-35-27(32(45)41(34(35)47)20-5-3-2-4-6-20)18-25-23(30(35)26-17-22(11-14-28(26)43)48-36(37,38)39)12-13-24-29(25)33(46)40(31(24)44)16-15-19-7-9-21(42)10-8-19/h2-12,14,17,24-25,27,29-30,42-43H,13,15-16,18H2,1H3
• InChIKey: WJINREVGHLLBLF-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5216193) is 2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC12C(=O)N(c3ccccc3)C(=O)C1CC1C(=CCC3C(=O)N(CCc4ccc(O)cc4)C(=O)C31)C2c1cc(OC(F)(F)F)ccc1O.

What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is WJINREVGHLLBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N2O7/c1-35-27(32(45)41(34(35)47)20-5-3-2-4-6-20)18-25-23(30(35)26-17-22(11-14-28(26)43)48-36(37,38)39)12-13-24-29(25)33(46)40(31(24)44)16-15-19-7-9-21(42)10-8-19/h2-12,14,17,24-25,27,29-30,42-43H,13,15-16,18H2,1H3.

What are the key properties of 2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 660.65 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-hydroxyphenyl)ethyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5216193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).