ethyl (4-{(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetate

HCID 1016232

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Basic information

CAS: 5787-37-1
Standard SMILES: CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OC
InChIKey: QKUYTDUGADCVIP-YBEGLDIGSA-N
Molecular formula: C21H19FN2O6
Average molar mass: 414.4 g/mol
Monoisotopic mass: 414.12271449

Names & identifiers

Preferred name: ethyl (4-{(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetate
IUPAC: ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate

Names & synonyms

5787-37-1STK389045ethyl (4-{[1-(4-fluorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl}-2-methoxyphenoxy)acetateethyl (4-{(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetateMLS001209580CHEMBL1566093DTXSID00359843HMS2830A18AKOS000442482ethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetateSMR000515604BIM-0033387.P001

Show more names

AB00096819-01AG-690/12242677{4-[1-(4-Fluoro-phenyl)-3,5-dioxo-pyrazolidin-4-ylidenemethyl]-2-methoxy-phenoxy}-acetic acid ethyl ester

Database identifiers

CAS: 5787-37-1
PubChem CID: 1016232
DTXSID: DTXSID00359843
ChEMBL: CHEMBL1566093

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 94.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 30
Formal charge: 0
Complexity: 676

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