3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

C14H14N2O4 — CID 65408829

IUPAC3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(C2COc3ccccc3C2)no1
InChIInChI=1S/C14H14N2O4/c17-13(18)6-5-12-15-14(16-20-12)10-7-9-3-1-2-4-11(9)19-8-10/h1-4,10H,5-8H2,(H,17,18)
InChIKeyAHGYXRMXYTXFLA-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.81
Rot. Bonds4

About 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 65408829) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID65408829
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(C2COc3ccccc3C2)no1
InChIInChI=1S/C14H14N2O4/c17-13(18)6-5-12-15-14(16-20-12)10-7-9-3-1-2-4-11(9)19-8-10/h1-4,10H,5-8H2,(H,17,18)
InChIKeyAHGYXRMXYTXFLA-UHFFFAOYSA-N
XLogP1.81
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 65408829) is 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid is O=C(O)CCc1nc(C2COc3ccccc3C2)no1.
What is the InChIKey of 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is AHGYXRMXYTXFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-13(18)6-5-12-15-14(16-20-12)10-7-9-3-1-2-4-11(9)19-8-10/h1-4,10H,5-8H2,(H,17,18).
What are the key properties of 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 65408829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).