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

C22H19F2N3O5 — CID 18579888

IUPACethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H19F2N3O5/c1-3-31-22(30)21-18(11-20(29)27(26-21)17-7-5-4-6-13(17)2)32-12-19(28)25-14-8-9-15(23)16(24)10-14/h4-11H,3,12H2,1-2H3,(H,25,28)
InChIKeyGINPTEHILGOIQJ-UHFFFAOYSA-N
MW443.41 g/mol
LogP3.01
Rot. Bonds7

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

ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18579888) has the molecular formula C22H19F2N3O5 and a molecular weight of 443.41 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18579888
Molecular FormulaC22H19F2N3O5
Molecular Weight443.41 g/mol
Exact Mass443.13
IUPAC Nameethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H19F2N3O5/c1-3-31-22(30)21-18(11-20(29)27(26-21)17-7-5-4-6-13(17)2)32-12-19(28)25-14-8-9-15(23)16(24)10-14/h4-11H,3,12H2,1-2H3,(H,25,28)
InChIKeyGINPTEHILGOIQJ-UHFFFAOYSA-N
XLogP3.01
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 18579888) is ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is GINPTEHILGOIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O5/c1-3-31-22(30)21-18(11-20(29)27(26-21)17-7-5-4-6-13(17)2)32-12-19(28)25-14-8-9-15(23)16(24)10-14/h4-11H,3,12H2,1-2H3,(H,25,28).
What are the key properties of ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 443.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).