ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

C21H17ClFN3O5 — CID 18579919

IUPACethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClFN3O5/c1-2-30-21(29)20-17(31-12-18(27)24-15-7-3-13(22)4-8-15)11-19(28)26(25-20)16-9-5-14(23)6-10-16/h3-11H,2,12H2,1H3,(H,24,27)
InChIKeyLTPRHNYYOGEFFR-UHFFFAOYSA-N
MW445.83 g/mol
LogP3.22
Rot. Bonds7

About ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18579919) has the molecular formula C21H17ClFN3O5 and a molecular weight of 445.83 g/mol. Its IUPAC name is ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18579919
Molecular FormulaC21H17ClFN3O5
Molecular Weight445.83 g/mol
Exact Mass445.08
IUPAC Nameethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClFN3O5/c1-2-30-21(29)20-17(31-12-18(27)24-15-7-3-13(22)4-8-15)11-19(28)26(25-20)16-9-5-14(23)6-10-16/h3-11H,2,12H2,1H3,(H,24,27)
InChIKeyLTPRHNYYOGEFFR-UHFFFAOYSA-N
XLogP3.22
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579881
ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579794
ethyl 4-[2-(3-acetamidoanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579815
ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579873
ethyl 1-(4-fluorophenyl)-4-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579899
ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386822
ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579764
ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579858
ethyl 1-(2-chlorophenyl)-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579828
ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579908
ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
[2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966034

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 18579919) is ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is LTPRHNYYOGEFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O5/c1-2-30-21(29)20-17(31-12-18(27)24-15-7-3-13(22)4-8-15)11-19(28)26(25-20)16-9-5-14(23)6-10-16/h3-11H,2,12H2,1H3,(H,24,27).
What are the key properties of ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 445.83 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).