2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate

C17H19FN2O6S — CID 42899236

IUPAC2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESO=C(OCCOc1ccccc1F)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C17H19FN2O6S/c18-13-3-1-2-4-15(13)25-8-9-26-17(22)14-5-6-16(21)20(19-14)12-7-10-27(23,24)11-12/h1-4,12H,5-11H2
InChIKeyCOJSAUHZMANNRU-UHFFFAOYSA-N
MW398.41 g/mol
LogP0.91
Rot. Bonds6

About 2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate

2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 42899236) has the molecular formula C17H19FN2O6S and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID42899236
Molecular FormulaC17H19FN2O6S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESO=C(OCCOc1ccccc1F)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C17H19FN2O6S/c18-13-3-1-2-4-15(13)25-8-9-26-17(22)14-5-6-16(21)20(19-14)12-7-10-27(23,24)11-12/h1-4,12H,5-11H2
InChIKeyCOJSAUHZMANNRU-UHFFFAOYSA-N
XLogP0.91
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-[3-(2-fluorophenoxy)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46452054
2-(4-chlorophenoxy)ethyl 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677502
2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677508
[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677728
(4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677743
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677684
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 22110716
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677539
[2-(2-methylpropylamino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677562
1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2-phenylsulfanylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 31790764
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2-phenylsulfanylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 31790762
[2-(4-ethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677698

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 42899236) is 2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate is O=C(OCCOc1ccccc1F)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is COJSAUHZMANNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O6S/c18-13-3-1-2-4-15(13)25-8-9-26-17(22)14-5-6-16(21)20(19-14)12-7-10-27(23,24)11-12/h1-4,12H,5-11H2.
What are the key properties of 2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 398.41 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 42899236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).