8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H31ClF4N2O6 — CID 4614913

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

8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4614913) has the molecular formula C34H31ClF4N2O6 and a molecular weight of 675.08 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4614913
• Molecular Formula: C34H31ClF4N2O6
• Molecular Weight: 675.08 g/mol
• Exact Mass: 674.18
• IUPAC Name: 8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(C4CCCCC4)C(=O)C31)C2c1cc(OC(F)(F)F)ccc1O
• InChI: InChI=1S/C34H31ClF4N2O6/c1-33-23(30(44)41(32(33)46)17-7-11-25(36)24(35)13-17)15-21-19(28(33)22-14-18(8-12-26(22)42)47-34(37,38)39)9-10-20-27(21)31(45)40(29(20)43)16-5-3-2-4-6-16/h7-9,11-14,16,20-21,23,27-28,42H,2-6,10,15H2,1H3
• InChIKey: AYLXPFNUXVJOQG-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.08
LogP ≤ 5	6.65
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 8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4614913) is 8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-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-chloro-4-fluorophenyl)-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(C4CCCCC4)C(=O)C31)C2c1cc(OC(F)(F)F)ccc1O.

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

The InChIKey is AYLXPFNUXVJOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF4N2O6/c1-33-23(30(44)41(32(33)46)17-7-11-25(36)24(35)13-17)15-21-19(28(33)22-14-18(8-12-26(22)42)47-34(37,38)39)9-10-20-27(21)31(45)40(29(20)43)16-5-3-2-4-6-16/h7-9,11-14,16,20-21,23,27-28,42H,2-6,10,15H2,1H3.

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

8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 675.08 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4614913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).