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

C37H30F6N2O6 — CID 3394202

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

2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3394202) has the molecular formula C37H30F6N2O6 and a molecular weight of 712.64 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3394202
• Molecular Formula: C37H30F6N2O6
• Molecular Weight: 712.64 g/mol
• Exact Mass: 712.20
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O
• InChI: InChI=1S/C37H30F6N2O6/c1-3-51-27-11-7-10-24(30(27)46)29-22-12-13-23-28(25(22)17-26-32(48)45(34(50)35(26,29)2)20-8-5-4-6-9-20)33(49)44(31(23)47)21-15-18(36(38,39)40)14-19(16-21)37(41,42)43/h4-12,14-16,23,25-26,28-29,46H,3,13,17H2,1-2H3
• InChIKey: GPHODBWBJUYGJV-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.64
LogP ≤ 5	7.26
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 2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3394202) is 2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cccc(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-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 GPHODBWBJUYGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F6N2O6/c1-3-51-27-11-7-10-24(30(27)46)29-22-12-13-23-28(25(22)17-26-32(48)45(34(50)35(26,29)2)20-8-5-4-6-9-20)33(49)44(31(23)47)21-15-18(36(38,39)40)14-19(16-21)37(41,42)43/h4-12,14-16,23,25-26,28-29,46H,3,13,17H2,1-2H3.

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

2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-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 712.64 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-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 3394202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).