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

C23H23N3O6 — CID 18579787

IUPACethyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C23H23N3O6/c1-4-31-23(29)22-19(13-21(28)26(25-22)17-9-5-15(2)6-10-17)32-14-20(27)24-16-7-11-18(30-3)12-8-16/h5-13H,4,14H2,1-3H3,(H,24,27)
InChIKeyOULIDCOQIVUNOC-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.74
Rot. Bonds8

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

ethyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18579787) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is ethyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18579787
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Nameethyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C23H23N3O6/c1-4-31-23(29)22-19(13-21(28)26(25-22)17-9-5-15(2)6-10-17)32-14-20(27)24-16-7-11-18(30-3)12-8-16/h5-13H,4,14H2,1-3H3,(H,24,27)
InChIKeyOULIDCOQIVUNOC-UHFFFAOYSA-N
XLogP2.74
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 18579787) is ethyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is OULIDCOQIVUNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-4-31-23(29)22-19(13-21(28)26(25-22)17-9-5-15(2)6-10-17)32-14-20(27)24-16-7-11-18(30-3)12-8-16/h5-13H,4,14H2,1-3H3,(H,24,27).
What are the key properties of ethyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methoxyanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).