ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate

C17H15FN2O3 — CID 163398304

IUPACethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1CC(c2ccc(-c3cccc(F)c3)cn2)=NO1
InChIInChI=1S/C17H15FN2O3/c1-2-22-17(21)16-9-15(20-23-16)14-7-6-12(10-19-14)11-4-3-5-13(18)8-11/h3-8,10,16H,2,9H2,1H3
InChIKeyCIKSMSLORBPPSE-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.94
Rot. Bonds4

About ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate

ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 163398304) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID163398304
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Nameethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1CC(c2ccc(-c3cccc(F)c3)cn2)=NO1
InChIInChI=1S/C17H15FN2O3/c1-2-22-17(21)16-9-15(20-23-16)14-7-6-12(10-19-14)11-4-3-5-13(18)8-11/h3-8,10,16H,2,9H2,1H3
InChIKeyCIKSMSLORBPPSE-UHFFFAOYSA-N
XLogP2.94
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 163398304) is ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate is CCOC(=O)C1CC(c2ccc(-c3cccc(F)c3)cn2)=NO1.
What is the InChIKey of ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is CIKSMSLORBPPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-2-22-17(21)16-9-15(20-23-16)14-7-6-12(10-19-14)11-4-3-5-13(18)8-11/h3-8,10,16H,2,9H2,1H3.
What are the key properties of ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate?
ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163398304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).