6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H27Cl2F3N4O7 — CID 4115244

About 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4115244) has the molecular formula C34H27Cl2F3N4O7 and a molecular weight of 731.51 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4115244
• Molecular Formula: C34H27Cl2F3N4O7
• Molecular Weight: 731.51 g/mol
• Exact Mass: 730.12
• IUPAC Name: 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C32c2ccc(Cl)cc2)ccc1O
• InChI: InChI=1S/C34H27Cl2F3N4O7/c1-2-50-25-11-15(3-10-24(25)44)27-19-8-9-20-26(31(47)43(49)29(20)45)21(19)13-22-30(46)42(32(48)33(22,27)16-4-6-18(35)7-5-16)41-28-23(36)12-17(14-40-28)34(37,38)39/h3-8,10-12,14,20-22,26-27,44,49H,2,9,13H2,1H3,(H,40,41)
• InChIKey: RELYYAUYRPYDNF-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 149.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.51
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', '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 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4115244) is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C32c2ccc(Cl)cc2)ccc1O.

What is the InChIKey of 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is RELYYAUYRPYDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2F3N4O7/c1-2-50-25-11-15(3-10-24(25)44)27-19-8-9-20-26(31(47)43(49)29(20)45)21(19)13-22-30(46)42(32(48)33(22,27)16-4-6-18(35)7-5-16)41-28-23(36)12-17(14-40-28)34(37,38)39/h3-8,10-12,14,20-22,26-27,44,49H,2,9,13H2,1H3,(H,40,41).

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

6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 731.51 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4115244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).