ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate

C30H27F2N3O6 — CID 167644670

IUPACethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate
SMILESC=CCn1cc(-c2ccc(F)cc2)c(=O)c(C(=O)OCC)n1.CCOC(=O)C1=NCC=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C16H15FN2O3.C14H12FNO3/c1-3-9-19-10-13(11-5-7-12(17)8-6-11)15(20)14(18-19)16(21)22-4-2;1-2-19-14(18)12-13(17)11(7-8-16-12)9-3-5-10(15)6-4-9/h3,5-8,10H,1,4,9H2,2H3;3-7H,2,8H2,1H3
InChIKeyPRMQJKJBYJJMNE-UHFFFAOYSA-N
MW563.56 g/mol
LogP4.21
Rot. Bonds8

About ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate

ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate (PubChem CID 167644670) has the molecular formula C30H27F2N3O6 and a molecular weight of 563.56 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate
PubChem CID167644670
Molecular FormulaC30H27F2N3O6
Molecular Weight563.56 g/mol
Exact Mass563.19
IUPAC Nameethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate
SMILESC=CCn1cc(-c2ccc(F)cc2)c(=O)c(C(=O)OCC)n1.CCOC(=O)C1=NCC=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C16H15FN2O3.C14H12FNO3/c1-3-9-19-10-13(11-5-7-12(17)8-6-11)15(20)14(18-19)16(21)22-4-2;1-2-19-14(18)12-13(17)11(7-8-16-12)9-3-5-10(15)6-4-9/h3,5-8,10H,1,4,9H2,2H3;3-7H,2,8H2,1H3
InChIKeyPRMQJKJBYJJMNE-UHFFFAOYSA-N
XLogP4.21
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-fluorophenyl)-1-methyl-4-oxopyridazine-3-carboxylate
CID 175918303
1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate
CID 163799738
ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate
CID 175491386
1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 156756923
ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate
CID 139336864
ethyl 5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxylate
CID 66771917
ethyl 3-methylsulfanyl-5-oxo-2-prop-2-enyl-1,2,4-triazine-6-carboxylate
CID 118655212
ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate
CID 122534532
ethyl 5-methyl-1-prop-2-enylimidazole-4-carboxylate
CID 11550156
ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761
diethyl 3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxylate
CID 142563798
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate (CID 167644670) is ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate is C=CCn1cc(-c2ccc(F)cc2)c(=O)c(C(=O)OCC)n1.CCOC(=O)C1=NCC=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate?
The InChIKey is PRMQJKJBYJJMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3.C14H12FNO3/c1-3-9-19-10-13(11-5-7-12(17)8-6-11)15(20)14(18-19)16(21)22-4-2;1-2-19-14(18)12-13(17)11(7-8-16-12)9-3-5-10(15)6-4-9/h3,5-8,10H,1,4,9H2,2H3;3-7H,2,8H2,1H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate?
ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate has a molecular weight of 563.56 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate is sourced from PubChem (CID 167644670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).