Basic information
- CAS
354158-75-1- Standard SMILES
CCOC(=O)c1cccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1- InChIKey
XXNDICSODLVYGE-UHFFFAOYSA-N- Molecular formula
- C19H19NO4
- Average molar mass
- 325.4 g/mol
- Monoisotopic mass
- 325.13140809
Names & identifiers
- Preferred name
- ethyl 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)benzoate
- IUPAC
- ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
Names & synonyms
ethyl 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)benzoateChemDiv1_002030MLS001194660CHEMBL1525084HMS592M06DTXSID501331548HMS2863C03STK280928AKOS000365265AKOS021987411354158-75-1SMR000554975
Show more names
EU-0003358ST50905462UNM000000529001SR-01000418299SR-01000418299-1ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoateethyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.0<2,6>]undec-8-en-4-yl)benzoate
Database identifiers
- CAS
354158-75-1- PubChem CID
- 4664641
- DTXSID
DTXSID501331548- ChEMBL
CHEMBL1525084
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 63.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 566
Experimental & physicochemical properties
Solubility3.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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