ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate

C22H21N3O5 — CID 7386822

IUPACethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C22H21N3O5/c1-3-29-22(28)21-18(13-20(27)25(24-21)17-10-5-4-6-11-17)30-14-19(26)23-16-9-7-8-15(2)12-16/h4-13H,3,14H2,1-2H3,(H,23,26)
InChIKeyXTAMFPWQIDMCPX-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.74
Rot. Bonds7

About ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate

ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 7386822) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID7386822
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Nameethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C22H21N3O5/c1-3-29-22(28)21-18(13-20(27)25(24-21)17-10-5-4-6-11-17)30-14-19(26)23-16-9-7-8-15(2)12-16/h4-13H,3,14H2,1-2H3,(H,23,26)
InChIKeyXTAMFPWQIDMCPX-UHFFFAOYSA-N
XLogP2.74
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579858
ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579873
ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579919
ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386777
ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate
CID 18579776
ethyl 1-(4-fluorophenyl)-4-[2-(2-methoxy-5-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579881
ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579908
ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 16874416
ethyl 4-[(2-methoxyacetyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839304
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579766
ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate
CID 7386784

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate (CID 7386822) is ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is XTAMFPWQIDMCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-3-29-22(28)21-18(13-20(27)25(24-21)17-10-5-4-6-11-17)30-14-19(26)23-16-9-7-8-15(2)12-16/h4-13H,3,14H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 7386822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).