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

C35H23Cl2F7N2O5 — CID 4224936

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cccc(C2C3=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)c1O
InChIInChI=1S/C35H23Cl2F7N2O5/c1-15-3-2-4-23(27(15)47)26-21-9-10-22-25(29(49)45(28(22)48)20-12-16(34(39,40)41)11-17(13-20)35(42,43)44)24(21)14-32(36)30(50)46(31(51)33(26,32)37)19-7-5-18(38)6-8-19/h2-9,11-13,22,24-26,47H,10,14H2,1H3
InChIKeyUIMIBEMSHPRTCO-UHFFFAOYSA-N
MW755.47 g/mol
LogP7.65
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-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-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4224936) has the molecular formula C35H23Cl2F7N2O5 and a molecular weight of 755.47 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-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-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4224936
Molecular FormulaC35H23Cl2F7N2O5
Molecular Weight755.47 g/mol
Exact Mass754.09
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1cccc(C2C3=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)c1O
InChIInChI=1S/C35H23Cl2F7N2O5/c1-15-3-2-4-23(27(15)47)26-21-9-10-22-25(29(49)45(28(22)48)20-12-16(34(39,40)41)11-17(13-20)35(42,43)44)24(21)14-32(36)30(50)46(31(51)33(26,32)37)19-7-5-18(38)6-8-19/h2-9,11-13,22,24-26,47H,10,14H2,1H3
InChIKeyUIMIBEMSHPRTCO-UHFFFAOYSA-N
XLogP7.65
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.47
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4621816
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643656
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-cyclohexyl-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4047785
6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4287455
2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3428460
6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4071961
6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3253404
6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5067317
6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5054667
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643687
3-[6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4598179

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-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-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4224936) is 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-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-hydroxy-3-methylphenyl)-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-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cccc(C2C3=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)c1O.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is UIMIBEMSHPRTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23Cl2F7N2O5/c1-15-3-2-4-23(27(15)47)26-21-9-10-22-25(29(49)45(28(22)48)20-12-16(34(39,40)41)11-17(13-20)35(42,43)44)24(21)14-32(36)30(50)46(31(51)33(26,32)37)19-7-5-18(38)6-8-19/h2-9,11-13,22,24-26,47H,10,14H2,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-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-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 755.47 g/mol, XLogP of 7.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4224936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).