ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate

C23H22ClN3O5 — CID 18579764

IUPACethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C23H22ClN3O5/c1-3-15-9-11-16(12-10-15)25-20(28)14-32-19-13-21(29)27(18-8-6-5-7-17(18)24)26-22(19)23(30)31-4-2/h5-13H,3-4,14H2,1-2H3,(H,25,28)
InChIKeyBIYYOBYEZAGPDH-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.64
Rot. Bonds8

About ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate

ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate (PubChem CID 18579764) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
PubChem CID18579764
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Nameethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C23H22ClN3O5/c1-3-15-9-11-16(12-10-15)25-20(28)14-32-19-13-21(29)27(18-8-6-5-7-17(18)24)26-22(19)23(30)31-4-2/h5-13H,3-4,14H2,1-2H3,(H,25,28)
InChIKeyBIYYOBYEZAGPDH-UHFFFAOYSA-N
XLogP3.64
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate
CID 18579776
ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579873
ethyl 1-(2-chlorophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 7588622
ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 7588551
ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993138
ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579919
ethyl 4-[2-(2-ethoxyanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579804
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579766
ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386822
ethyl 1-(2-methylphenyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 43993192

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate (CID 18579764) is ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccc(CC)cc1.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
The InChIKey is BIYYOBYEZAGPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-3-15-9-11-16(12-10-15)25-20(28)14-32-19-13-21(29)27(18-8-6-5-7-17(18)24)26-22(19)23(30)31-4-2/h5-13H,3-4,14H2,1-2H3,(H,25,28).
What are the key properties of ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate has a molecular weight of 455.90 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).