ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

C24H23N3O6 — CID 18579858

IUPACethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C24H23N3O6/c1-4-32-24(31)23-20(13-22(30)27(26-23)19-10-8-15(2)9-11-19)33-14-21(29)25-18-7-5-6-17(12-18)16(3)28/h5-13H,4,14H2,1-3H3,(H,25,29)
InChIKeyJHYKFWNVHCQVSH-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.94
Rot. Bonds8

About ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18579858) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18579858
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Nameethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C24H23N3O6/c1-4-32-24(31)23-20(13-22(30)27(26-23)19-10-8-15(2)9-11-19)33-14-21(29)25-18-7-5-6-17(12-18)16(3)28/h5-13H,4,14H2,1-3H3,(H,25,29)
InChIKeyJHYKFWNVHCQVSH-UHFFFAOYSA-N
XLogP2.94
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-(3-acetylphenyl)-4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 8555936
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-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579919
ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579881
ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579873
ethyl 1-(2-chlorophenyl)-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579828
ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate
CID 18579776
ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579908
ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate
CID 18579849
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579766

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 18579858) is ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is JHYKFWNVHCQVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-4-32-24(31)23-20(13-22(30)27(26-23)19-10-8-15(2)9-11-19)33-14-21(29)25-18-7-5-6-17(12-18)16(3)28/h5-13H,4,14H2,1-3H3,(H,25,29).
What are the key properties of ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 449.46 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).