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

C42H32Cl2F3N5O9 — CID 3460340

About 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3460340) has the molecular formula C42H32Cl2F3N5O9 and a molecular weight of 878.64 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3460340
• Molecular Formula: C42H32Cl2F3N5O9
• Molecular Weight: 878.64 g/mol
• Exact Mass: 877.15
• IUPAC Name: 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C=CC2C3=CCC4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C23c2ccc(Cl)cc2)cc(OC)c1O
• InChI: InChI=1S/C42H32Cl2F3N5O9/c1-60-32-14-20(15-33(61-2)35(32)53)6-13-29-26-11-12-27-34(39(56)50(37(27)54)24-4-3-5-25(17-24)52(58)59)28(26)18-30-38(55)51(40(57)41(29,30)21-7-9-23(43)10-8-21)49-36-31(44)16-22(19-48-36)42(45,46)47/h3-11,13-17,19,27-30,34,53H,12,18H2,1-2H3,(H,48,49)
• InChIKey: ZTUVIWRQVGEEAD-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 181.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.64
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3460340) is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(c5cccc([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C23c2ccc(Cl)cc2)cc(OC)c1O.

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

The InChIKey is ZTUVIWRQVGEEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32Cl2F3N5O9/c1-60-32-14-20(15-33(61-2)35(32)53)6-13-29-26-11-12-27-34(39(56)50(37(27)54)24-4-3-5-25(17-24)52(58)59)28(26)18-30-38(55)51(40(57)41(29,30)21-7-9-23(43)10-8-21)49-36-31(44)16-22(19-48-36)42(45,46)47/h3-11,13-17,19,27-30,34,53H,12,18H2,1-2H3,(H,48,49).

What are the key properties of 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-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-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 878.64 g/mol, XLogP of 7.77, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3460340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).