(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
Basic information
- CAS
454652-28-9- Standard SMILES
O=C(CCC(=O)c1ccc(Cl)cc1)OCn1nnc2ccccc2c1=O- InChIKey
BXXWIBQPMOUGCC-UHFFFAOYSA-N- Molecular formula
- C18H14ClN3O4
- Average molar mass
- 371.8 g/mol
- Monoisotopic mass
- 371.0672836
Names & identifiers
- Preferred name
- (4-Oxo-1,2,3-benzotriazin-3-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
- IUPAC
- (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
Names & synonyms
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoateOprea1_779928MLS002246708CHEMBL1703776DTXSID701323999HMS3050I08AKOS033620232454652-28-9SMR001310309Z18430060(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
Database identifiers
- CAS
454652-28-9- PubChem CID
- 3966730
- DTXSID
DTXSID701323999- ChEMBL
CHEMBL1703776
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 88.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 575
Experimental & physicochemical properties
Solubility2.2 [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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