2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C38H27Cl2F7N2O7 — CID 4177141

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(OC)c1O
InChIInChI=1S/C38H27Cl2F7N2O7/c1-55-27-11-17(12-28(56-2)30(27)50)3-10-26-23-8-9-24-29(32(52)48(31(24)51)22-14-18(37(42,43)44)13-19(15-22)38(45,46)47)25(23)16-35(39)33(53)49(34(54)36(26,35)40)21-6-4-20(41)5-7-21/h3-8,10-15,24-26,29,50H,9,16H2,1-2H3
InChIKeyZNWGKCUZUSMZLS-UHFFFAOYSA-N
MW827.53 g/mol
LogP7.90
Rot. Bonds6

About 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4177141) has the molecular formula C38H27Cl2F7N2O7 and a molecular weight of 827.53 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4177141
Molecular FormulaC38H27Cl2F7N2O7
Molecular Weight827.53 g/mol
Exact Mass826.11
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(OC)c1O
InChIInChI=1S/C38H27Cl2F7N2O7/c1-55-27-11-17(12-28(56-2)30(27)50)3-10-26-23-8-9-24-29(32(52)48(31(24)51)22-14-18(37(42,43)44)13-19(15-22)38(45,46)47)25(23)16-35(39)33(53)49(34(54)36(26,35)40)21-6-4-20(41)5-7-21/h3-8,10-15,24-26,29,50H,9,16H2,1-2H3
InChIKeyZNWGKCUZUSMZLS-UHFFFAOYSA-N
XLogP7.90
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.53
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4059754
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646977
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646991
3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4622466
2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3366454
(3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646784
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647010
2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3669961
6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4131342
6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3615435
8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-iodophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3492542
2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4114145

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4177141) is 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(OC)c1O.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is ZNWGKCUZUSMZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27Cl2F7N2O7/c1-55-27-11-17(12-28(56-2)30(27)50)3-10-26-23-8-9-24-29(32(52)48(31(24)51)22-14-18(37(42,43)44)13-19(15-22)38(45,46)47)25(23)16-35(39)33(53)49(34(54)36(26,35)40)21-6-4-20(41)5-7-21/h3-8,10-15,24-26,29,50H,9,16H2,1-2H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 827.53 g/mol, XLogP of 7.90, 6 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]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4177141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).