Butanedioic acid, mono(2-(3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-1(6H)-pyridazinyl)ethyl) ester
Basic information
- CAS
82232-19-7- Standard SMILES
N#Cc1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC(=O)CCC(=O)O)c1=O- InChIKey
AKJTWZYTVPZSDW-UHFFFAOYSA-N- Molecular formula
- C23H17Cl2N3O5
- Average molar mass
- 486.3 g/mol
- Monoisotopic mass
- 485.054526
Names & identifiers
- Preferred name
- Butanedioic acid, mono(2-(3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-1(6H)-pyridazinyl)ethyl) ester
- IUPAC
- 4-[2-[3,4-bis(4-chlorophenyl)-5-cyano-6-oxopyridazin-1-yl]ethoxy]-4-oxobutanoic acid
Names & synonyms
82232-19-7NSC362453Butanedioic acid, mono(2-(3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-1(6H)-pyridazinyl)ethyl) esterMLS002701859NSC-362453Butanedioic acid, mono[2-[3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-1(6H)-pyridazinyl]ethyl] esterNSC 362453GNW6DR95PCNeuro_0001994-{2-[3,4-bis(4-chlorophenyl)-5-cyano-6-oxopyridazin-1(6h)-yl]ethoxy}-4-oxobutanoic acidCHEMBL1898656DTXSID10231646
Show more names
Mono(2-(3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-1(6H)-pyridazinyl)ethyl) butanedioateNCI60_003311SMR0015654511-[2-[3,4-Bis(4-chlorophenyl)-5-cyano-6-oxo-1(6H)-pyridazinyl]ethyl] butanedioate4-[2-[3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-pyridazin-1-yl]ethoxy]-4-oxo-butanoic acidButanedioic acid,4-bis(4-chlorophenyl)-5-cyano-6-oxo-1(6H)-pyridazinyl]ethyl] ester4-{2-[3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyridazin-1-yl]ethoxy}-4-oxobutanoic acid
Database identifiers
- CAS
82232-19-7- PubChem CID
- 100760
- DTXSID
DTXSID10231646- ChEMBL
CHEMBL1898656- UNII
- GNW6DR95PC
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 878
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Compound notes
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