ethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate

C19H16F5NO4 — CID 22262308

IUPACethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(OC(F)(F)C(F)F)n1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16F5NO4/c1-2-28-17(27)14(16(26)11-6-8-12(20)9-7-11)10-13-4-3-5-15(25-13)29-19(23,24)18(21)22/h3-9,14,18H,2,10H2,1H3
InChIKeyYOEVXHFDNBHAKY-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.06
Rot. Bonds9

About ethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate

ethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate (PubChem CID 22262308) has the molecular formula C19H16F5NO4 and a molecular weight of 417.33 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate
PubChem CID22262308
Molecular FormulaC19H16F5NO4
Molecular Weight417.33 g/mol
Exact Mass417.10
IUPAC Nameethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(OC(F)(F)C(F)F)n1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16F5NO4/c1-2-28-17(27)14(16(26)11-6-8-12(20)9-7-11)10-13-4-3-5-15(25-13)29-19(23,24)18(21)22/h3-9,14,18H,2,10H2,1H3
InChIKeyYOEVXHFDNBHAKY-UHFFFAOYSA-N
XLogP4.06
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate with MolForge

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Related Compounds

Picoxystrobin
CID 11285653
Metabolite 4 of Picoxystrobin
CID 14255373
Picoxystrobin metabolite M8
CID 138394697
Picoxystrobin metabolite 13
CID 139595124
Picoxystrobin metabolite 2
CID 139597010
6-[4-(2-Fluoro-phenyl)-6-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 9999755
6-{[6-(4-Fluorophenyl)-4-phenylpyridin-2-YL]oxy}hexanoic acid
CID 10362331
6-[6-(2-Fluoro-phenyl)-4-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10430674
6-(4,6-Diphenyl-pyridin-2-yloxy)-hexanoic acid methyl ester
CID 14946858
Picoxystrobin Impurity
CID 66916405
Methyl 3-methoxy-2-(2-(((6-(trifluoromethyl)pyridin-2-yl)oxy)methyl)phenyl)prop-2-enoate
CID 53394839
5-[4-(6-Cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]pentanoic acid
CID 121446989

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate (CID 22262308) is ethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate is CCOC(=O)C(Cc1cccc(OC(F)(F)C(F)F)n1)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate?
The InChIKey is YOEVXHFDNBHAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5NO4/c1-2-28-17(27)14(16(26)11-6-8-12(20)9-7-11)10-13-4-3-5-15(25-13)29-19(23,24)18(21)22/h3-9,14,18H,2,10H2,1H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate?
ethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate has a molecular weight of 417.33 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-oxo-2-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]propanoate is sourced from PubChem (CID 22262308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).