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

C23H22FN3O7 — CID 18579794

IUPACethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C23H22FN3O7/c1-4-33-23(30)22-19(12-21(29)27(26-22)15-7-5-14(24)6-8-15)34-13-20(28)25-17-10-9-16(31-2)11-18(17)32-3/h5-12H,4,13H2,1-3H3,(H,25,28)
InChIKeyHCQUVSQNNNEZID-UHFFFAOYSA-N
MW471.44 g/mol
LogP2.58
Rot. Bonds9

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

ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18579794) has the molecular formula C23H22FN3O7 and a molecular weight of 471.44 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18579794
Molecular FormulaC23H22FN3O7
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Nameethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C23H22FN3O7/c1-4-33-23(30)22-19(12-21(29)27(26-22)15-7-5-14(24)6-8-15)34-13-20(28)25-17-10-9-16(31-2)11-18(17)32-3/h5-12H,4,13H2,1-3H3,(H,25,28)
InChIKeyHCQUVSQNNNEZID-UHFFFAOYSA-N
XLogP2.58
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579919
ethyl 1-(4-fluorophenyl)-4-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579899
ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate
CID 18571473
ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
ethyl 4-[2-(3-acetamidoanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579815
ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579878
5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid
CID 16839570
N-(2,4-dimethoxyphenyl)-2-(2-ethoxyphenoxy)acetamide
CID 7930919
ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 16839584
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509719
ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386822

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 18579794) is ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1OC.
What is the InChIKey of ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is HCQUVSQNNNEZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O7/c1-4-33-23(30)22-19(12-21(29)27(26-22)15-7-5-14(24)6-8-15)34-13-20(28)25-17-10-9-16(31-2)11-18(17)32-3/h5-12H,4,13H2,1-3H3,(H,25,28).
What are the key properties of ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 471.44 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).