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

C23H23N3O5 — CID 7588551

IUPACethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C23H23N3O5/c1-4-30-23(29)22-19(31-14-20(27)24-17-11-7-5-9-15(17)2)13-21(28)26(25-22)18-12-8-6-10-16(18)3/h5-13H,4,14H2,1-3H3,(H,24,27)
InChIKeyJWAUCXPLRWEPHD-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.04
Rot. Bonds7

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

ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 7588551) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID7588551
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Nameethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C23H23N3O5/c1-4-30-23(29)22-19(31-14-20(27)24-17-11-7-5-9-15(17)2)13-21(28)26(25-22)18-12-8-6-10-16(18)3/h5-13H,4,14H2,1-3H3,(H,24,27)
InChIKeyJWAUCXPLRWEPHD-UHFFFAOYSA-N
XLogP3.04
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2-methoxy-5-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579878
ethyl 1-(2-methylphenyl)-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 43993192
ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993138
ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate
CID 7588497
ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579908
ethyl 4-[(2-ethoxybenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16802232
ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579764
ethyl 1-(2-chlorophenyl)-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579828
ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839406
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-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 7588551) is ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is JWAUCXPLRWEPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-4-30-23(29)22-19(31-14-20(27)24-17-11-7-5-9-15(17)2)13-21(28)26(25-22)18-12-8-6-10-16(18)3/h5-13H,4,14H2,1-3H3,(H,24,27).
What are the key properties of ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-methylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 7588551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).