[2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

C24H24ClN3O6 — CID 27966034

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc1OCC
InChIInChI=1S/C24H24ClN3O6/c1-4-32-20-11-8-17(13-21(20)33-5-2)26-22(30)14-34-24(31)23-19(29)12-15(3)28(27-23)18-9-6-16(25)7-10-18/h6-13H,4-5,14H2,1-3H3,(H,26,30)
InChIKeyKZVNMXNBUKTLSJ-UHFFFAOYSA-N
MW485.92 g/mol
LogP3.79
Rot. Bonds9

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 27966034) has the molecular formula C24H24ClN3O6 and a molecular weight of 485.92 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID27966034
Molecular FormulaC24H24ClN3O6
Molecular Weight485.92 g/mol
Exact Mass485.14
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc1OCC
InChIInChI=1S/C24H24ClN3O6/c1-4-32-20-11-8-17(13-21(20)33-5-2)26-22(30)14-34-24(31)23-19(29)12-15(3)28(27-23)18-9-6-16(25)7-10-18/h6-13H,4-5,14H2,1-3H3,(H,26,30)
InChIKeyKZVNMXNBUKTLSJ-UHFFFAOYSA-N
XLogP3.79
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-chlorophenyl)-N-(3,4-diethoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 27674757
1-(4-chlorophenyl)-N-(4-ethoxy-3-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 8530886
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 8537721
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27805528
(2-anilino-2-oxoethyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124998
[2-(2-methylpropylamino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 40709176
[2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125444
1-(4-chlorophenyl)-N-(2,5-diethoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 27676187
1-(4-chlorophenyl)-N'-(4-ethoxy-3-methoxybenzoyl)-6-methyl-4-oxopyridazine-3-carbohydrazide
CID 25441787
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625908
ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579919
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966061

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 27966034) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is KZVNMXNBUKTLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O6/c1-4-32-20-11-8-17(13-21(20)33-5-2)26-22(30)14-34-24(31)23-19(29)12-15(3)28(27-23)18-9-6-16(25)7-10-18/h6-13H,4-5,14H2,1-3H3,(H,26,30).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 485.92 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 27966034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).