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

C23H22FN3O6 — CID 18579802

IUPACethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C23H22FN3O6/c1-3-31-18-11-7-16(8-12-18)25-20(28)14-33-19-13-21(29)27(17-9-5-15(24)6-10-17)26-22(19)23(30)32-4-2/h5-13H,3-4,14H2,1-2H3,(H,25,28)
InChIKeyWOIJFMFWVBHFDL-UHFFFAOYSA-N
MW455.44 g/mol
LogP2.96
Rot. Bonds9

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

ethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18579802) has the molecular formula C23H22FN3O6 and a molecular weight of 455.44 g/mol. Its IUPAC name is ethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18579802
Molecular FormulaC23H22FN3O6
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Nameethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C23H22FN3O6/c1-3-31-18-11-7-16(8-12-18)25-20(28)14-33-19-13-21(29)27(17-9-5-15(24)6-10-17)26-22(19)23(30)32-4-2/h5-13H,3-4,14H2,1-2H3,(H,25,28)
InChIKeyWOIJFMFWVBHFDL-UHFFFAOYSA-N
XLogP2.96
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.96
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-ethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 18579802) is ethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OCC)cc1.
What is the InChIKey of ethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is WOIJFMFWVBHFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O6/c1-3-31-18-11-7-16(8-12-18)25-20(28)14-33-19-13-21(29)27(17-9-5-15(24)6-10-17)26-22(19)23(30)32-4-2/h5-13H,3-4,14H2,1-2H3,(H,25,28).
What are the key properties of ethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 455.44 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).