3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid

C16H13ClN2O5 — CID 118174612

IUPAC3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)oc2cc(OCc3ccccn3)c(Cl)cc21
InChIInChI=1S/C16H13ClN2O5/c17-11-7-12-14(24-16(22)19(12)6-4-15(20)21)8-13(11)23-9-10-3-1-2-5-18-10/h1-3,5,7-8H,4,6,9H2,(H,20,21)
InChIKeyVIXQYKRJXFZDNN-UHFFFAOYSA-N
MW348.74 g/mol
LogP2.70
Rot. Bonds6

About 3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid

3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 118174612) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is 3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID118174612
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)oc2cc(OCc3ccccn3)c(Cl)cc21
InChIInChI=1S/C16H13ClN2O5/c17-11-7-12-14(24-16(22)19(12)6-4-15(20)21)8-13(11)23-9-10-3-1-2-5-18-10/h1-3,5,7-8H,4,6,9H2,(H,20,21)
InChIKeyVIXQYKRJXFZDNN-UHFFFAOYSA-N
XLogP2.70
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid (CID 118174612) is 3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid is O=C(O)CCn1c(=O)oc2cc(OCc3ccccn3)c(Cl)cc21.
What is the InChIKey of 3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is VIXQYKRJXFZDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c17-11-7-12-14(24-16(22)19(12)6-4-15(20)21)8-13(11)23-9-10-3-1-2-5-18-10/h1-3,5,7-8H,4,6,9H2,(H,20,21).
What are the key properties of 3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 348.74 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 118174612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).