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

C41H32Cl3F3N4O6 — CID 3702089

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

2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3702089) has the molecular formula C41H32Cl3F3N4O6 and a molecular weight of 840.08 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)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-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3702089
• Molecular Formula: C41H32Cl3F3N4O6
• Molecular Weight: 840.08 g/mol
• Exact Mass: 838.13
• IUPAC Name: 2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ncc(C(F)(F)F)cc6Cl)C(=O)C5(c5ccc(Cl)cc5)C4c4ccc(OCCO)cc4)C3C2=O)cc1Cl
• InChI: InChI=1S/C41H32Cl3F3N4O6/c1-20-2-9-25(17-31(20)43)50-36(53)28-13-12-27-29(33(28)38(50)55)18-30-37(54)51(49-35-32(44)16-23(19-48-35)41(45,46)47)39(56)40(30,22-5-7-24(42)8-6-22)34(27)21-3-10-26(11-4-21)57-15-14-52/h2-12,16-17,19,28-30,33-34,52H,13-15,18H2,1H3,(H,48,49)
• InChIKey: JHKCLQSXGMQDGC-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.08
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)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-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3702089) is 2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)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-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)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-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ncc(C(F)(F)F)cc6Cl)C(=O)C5(c5ccc(Cl)cc5)C4c4ccc(OCCO)cc4)C3C2=O)cc1Cl.

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

The InChIKey is JHKCLQSXGMQDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32Cl3F3N4O6/c1-20-2-9-25(17-31(20)43)50-36(53)28-13-12-27-29(33(28)38(50)55)18-30-37(54)51(49-35-32(44)16-23(19-48-35)41(45,46)47)39(56)40(30,22-5-7-24(42)8-6-22)34(27)21-3-10-26(11-4-21)57-15-14-52/h2-12,16-17,19,28-30,33-34,52H,13-15,18H2,1H3,(H,48,49).

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

2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 840.08 g/mol, XLogP of 7.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3702089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).