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2-(4-Benzoylphenyl)-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

HCID 5223605
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Basic information

CAS
6059-88-7
Standard SMILES
Cc1cccc(C2C3=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)c1O
InChIKey
QHVCBWNQYFHJIE-UHFFFAOYSA-N
Molecular formula
C40H29Cl2FN2O6
Average molar mass
723.6 g/mol
Monoisotopic mass
722.1386702

Names & identifiers

Preferred name
2-(4-Benzoylphenyl)-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
IUPAC
2-(4-benzoylphenyl)-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

Names & synonyms

6059-88-7DTXSID209760312-(4-Benzoylphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

Database identifiers

CAS
6059-88-7
PubChem CID
5223605
DTXSID
DTXSID20976031

Properties

Computed structural properties

XLogP
6.1
Topological polar surface area
112 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
7
Rotatable bonds
5
Heavy atoms
51
Formal charge
0
Complexity
1,500

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Compound notes

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