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

C22H20FN3O5 — CID 18579745

IUPACethyl 1-(4-fluorophenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C22H20FN3O5/c1-3-30-22(29)21-18(31-13-19(27)24-16-6-4-5-14(2)11-16)12-20(28)26(25-21)17-9-7-15(23)8-10-17/h4-12H,3,13H2,1-2H3,(H,24,27)
InChIKeyOEDWXLXCDCALQC-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.87
Rot. Bonds7

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

ethyl 1-(4-fluorophenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate (PubChem CID 18579745) has the molecular formula C22H20FN3O5 and a molecular weight of 425.42 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
PubChem CID18579745
Molecular FormulaC22H20FN3O5
Molecular Weight425.42 g/mol
Exact Mass425.14
IUPAC Nameethyl 1-(4-fluorophenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C22H20FN3O5/c1-3-30-22(29)21-18(31-13-19(27)24-16-6-4-5-14(2)11-16)12-20(28)26(25-21)17-9-7-15(23)8-10-17/h4-12H,3,13H2,1-2H3,(H,24,27)
InChIKeyOEDWXLXCDCALQC-UHFFFAOYSA-N
XLogP2.87
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate (CID 18579745) is ethyl 1-(4-fluorophenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
The InChIKey is OEDWXLXCDCALQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5/c1-3-30-22(29)21-18(31-13-19(27)24-16-6-4-5-14(2)11-16)12-20(28)26(25-21)17-9-7-15(23)8-10-17/h4-12H,3,13H2,1-2H3,(H,24,27).
What are the key properties of ethyl 1-(4-fluorophenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate?
ethyl 1-(4-fluorophenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate has a molecular weight of 425.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).