ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate

C23H22FN3O6 — CID 18579881

IUPACethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC
InChIInChI=1S/C23H22FN3O6/c1-4-32-23(30)22-19(12-21(29)27(26-22)16-8-6-15(24)7-9-16)33-13-20(28)25-17-11-14(2)5-10-18(17)31-3/h5-12H,4,13H2,1-3H3,(H,25,28)
InChIKeyUHCQELUKRQRZQU-UHFFFAOYSA-N
MW455.44 g/mol
LogP2.88
Rot. Bonds8

About ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate

ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate (PubChem CID 18579881) has the molecular formula C23H22FN3O6 and a molecular weight of 455.44 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
PubChem CID18579881
Molecular FormulaC23H22FN3O6
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Nameethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC
InChIInChI=1S/C23H22FN3O6/c1-4-32-23(30)22-19(12-21(29)27(26-22)16-8-6-15(24)7-9-16)33-13-20(28)25-17-11-14(2)5-10-18(17)31-3/h5-12H,4,13H2,1-3H3,(H,25,28)
InChIKeyUHCQELUKRQRZQU-UHFFFAOYSA-N
XLogP2.88
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579794
ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579878
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 4-[2-(3-acetamidoanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579815
ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386822
ethyl 4-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993199
ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579858
N-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-methoxy-6-oxopyridazine-3-carboxamide
CID 8557166
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579766
ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
N-(4-fluorophenyl)-4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 8555849

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate (CID 18579881) is ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
The InChIKey is UHCQELUKRQRZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O6/c1-4-32-23(30)22-19(12-21(29)27(26-22)16-8-6-15(24)7-9-16)33-13-20(28)25-17-11-14(2)5-10-18(17)31-3/h5-12H,4,13H2,1-3H3,(H,25,28).
What are the key properties of ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate has a molecular weight of 455.44 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).