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

C38H28ClF3N2O6S — CID 4582282

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

8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4582282) has the molecular formula C38H28ClF3N2O6S and a molecular weight of 733.16 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4582282
• Molecular Formula: C38H28ClF3N2O6S
• Molecular Weight: 733.16 g/mol
• Exact Mass: 732.13
• IUPAC Name: 8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3cc(OC(F)(F)F)ccc3O)C2C(=O)N1Cc1cccs1
• InChI: InChI=1S/C38H28ClF3N2O6S/c39-21-8-4-9-22(16-21)44-34(47)29-18-27-25(12-13-26-31(27)35(48)43(33(26)46)19-24-10-5-15-51-24)32(37(29,36(44)49)20-6-2-1-3-7-20)28-17-23(11-14-30(28)45)50-38(40,41)42/h1-12,14-17,26-27,29,31-32,45H,13,18-19H2
• InChIKey: GYSZYAZFBLHHPG-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.16
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
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 8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4582282) is 8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3cc(OC(F)(F)F)ccc3O)C2C(=O)N1Cc1cccs1.

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

The InChIKey is GYSZYAZFBLHHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28ClF3N2O6S/c39-21-8-4-9-22(16-21)44-34(47)29-18-27-25(12-13-26-31(27)35(48)43(33(26)46)19-24-10-5-15-51-24)32(37(29,36(44)49)20-6-2-1-3-7-20)28-17-23(11-14-30(28)45)50-38(40,41)42/h1-12,14-17,26-27,29,31-32,45H,13,18-19H2.

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

8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 733.16 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-phenyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4582282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).