3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid

C15H14FN3O5 — CID 45268613

IUPAC3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCOc1ccc(C2=NOC(c3noc(CCC(=O)O)n3)C2)cc1F
InChIInChI=1S/C15H14FN3O5/c1-22-11-3-2-8(6-9(11)16)10-7-12(23-18-10)15-17-13(24-19-15)4-5-14(20)21/h2-3,6,12H,4-5,7H2,1H3,(H,20,21)
InChIKeyJSNHKQSIZKMVAU-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.10
Rot. Bonds6

About 3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 45268613) has the molecular formula C15H14FN3O5 and a molecular weight of 335.29 g/mol. Its IUPAC name is 3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID45268613
Molecular FormulaC15H14FN3O5
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCOc1ccc(C2=NOC(c3noc(CCC(=O)O)n3)C2)cc1F
InChIInChI=1S/C15H14FN3O5/c1-22-11-3-2-8(6-9(11)16)10-7-12(23-18-10)15-17-13(24-19-15)4-5-14(20)21/h2-3,6,12H,4-5,7H2,1H3,(H,20,21)
InChIKeyJSNHKQSIZKMVAU-UHFFFAOYSA-N
XLogP2.10
TPSA107.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid (CID 45268613) is 3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid is COc1ccc(C2=NOC(c3noc(CCC(=O)O)n3)C2)cc1F.
What is the InChIKey of 3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is JSNHKQSIZKMVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O5/c1-22-11-3-2-8(6-9(11)16)10-7-12(23-18-10)15-17-13(24-19-15)4-5-14(20)21/h2-3,6,12H,4-5,7H2,1H3,(H,20,21).
What are the key properties of 3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 335.29 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 45268613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).