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

C37H28ClF7N2O7 — CID 4150242

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(O)c(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)c(OC)c1
InChIInChI=1S/C37H28ClF7N2O7/c1-35-23(32(50)47(34(35)52)17-4-7-25(39)24(38)11-17)14-22-20(30(35)29-26(48)12-19(53-2)13-27(29)54-3)5-6-21-28(22)33(51)46(31(21)49)18-9-15(36(40,41)42)8-16(10-18)37(43,44)45/h4-5,7-13,21-23,28,30,48H,6,14H2,1-3H3
InChIKeyXGJIZRZNSABRSE-UHFFFAOYSA-N
MW781.08 g/mol
LogP7.67
Rot. Bonds5

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

2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4150242) has the molecular formula C37H28ClF7N2O7 and a molecular weight of 781.08 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4150242
Molecular FormulaC37H28ClF7N2O7
Molecular Weight781.08 g/mol
Exact Mass780.15
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(O)c(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)c(OC)c1
InChIInChI=1S/C37H28ClF7N2O7/c1-35-23(32(50)47(34(35)52)17-4-7-25(39)24(38)11-17)14-22-20(30(35)29-26(48)12-19(53-2)13-27(29)54-3)5-6-21-28(22)33(51)46(31(21)49)18-9-15(36(40,41)42)8-16(10-18)37(43,44)45/h4-5,7-13,21-23,28,30,48H,6,14H2,1-3H3
InChIKeyXGJIZRZNSABRSE-UHFFFAOYSA-N
XLogP7.67
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.08
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656284
(3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657690
2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4676702
8-(3-chloro-4-fluorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4197552
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658504
2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3498320
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656212
8-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4258974
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657361
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657573
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4655703
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3595908

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4150242) is 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-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 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)c(C2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)c(OC)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is XGJIZRZNSABRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28ClF7N2O7/c1-35-23(32(50)47(34(35)52)17-4-7-25(39)24(38)11-17)14-22-20(30(35)29-26(48)12-19(53-2)13-27(29)54-3)5-6-21-28(22)33(51)46(31(21)49)18-9-15(36(40,41)42)8-16(10-18)37(43,44)45/h4-5,7-13,21-23,28,30,48H,6,14H2,1-3H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-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 781.08 g/mol, XLogP of 7.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-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 4150242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).