ethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate

C15H16N2O4 — CID 162718760

IUPACethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate
SMILESCCOC(=O)CC(=O)c1ccc(C2=NNC(=O)CC2)cc1
InChIInChI=1S/C15H16N2O4/c1-2-21-15(20)9-13(18)11-5-3-10(4-6-11)12-7-8-14(19)17-16-12/h3-6H,2,7-9H2,1H3,(H,17,19)
InChIKeyGBQWROVNJKRCDD-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.44
Rot. Bonds5

About ethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate

ethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate (PubChem CID 162718760) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate
PubChem CID162718760
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Nameethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate
SMILESCCOC(=O)CC(=O)c1ccc(C2=NNC(=O)CC2)cc1
InChIInChI=1S/C15H16N2O4/c1-2-21-15(20)9-13(18)11-5-3-10(4-6-11)12-7-8-14(19)17-16-12/h3-6H,2,7-9H2,1H3,(H,17,19)
InChIKeyGBQWROVNJKRCDD-UHFFFAOYSA-N
XLogP1.44
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate
CID 70432835
[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl (Z)-3-aminobut-2-enoate
CID 70049071
ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
CID 91173262
CID 6332799
CID 6332799
3-[4-(2-aminoethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 14441866
3-[4-(2-methylpropyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 10537448
methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265459
ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate
CID 163297942
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate
CID 70925636
ethyl 2-[methyl-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]acetate
CID 55003937

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate?
The IUPAC name of ethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate (CID 162718760) is ethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate is CCOC(=O)CC(=O)c1ccc(C2=NNC(=O)CC2)cc1.
What is the InChIKey of ethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate?
The InChIKey is GBQWROVNJKRCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-2-21-15(20)9-13(18)11-5-3-10(4-6-11)12-7-8-14(19)17-16-12/h3-6H,2,7-9H2,1H3,(H,17,19).
What are the key properties of ethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate?
ethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate has a molecular weight of 288.30 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanoate is sourced from PubChem (CID 162718760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).