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

C17H15ClN2O5 — CID 91810764

IUPAC3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid
SMILESCC(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIInChI=1S/C17H15ClN2O5/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22/h2-4,6,8-10H,5,7H2,1H3,(H,21,22)
InChIKeyPVGOQRJICUIPTG-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.26
Rot. Bonds6

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

3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 91810764) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is 3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID91810764
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid
SMILESCC(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIInChI=1S/C17H15ClN2O5/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22/h2-4,6,8-10H,5,7H2,1H3,(H,21,22)
InChIKeyPVGOQRJICUIPTG-UHFFFAOYSA-N
XLogP3.26
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.26
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-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid (CID 91810764) is 3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid is CC(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.
What is the InChIKey of 3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is PVGOQRJICUIPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22/h2-4,6,8-10H,5,7H2,1H3,(H,21,22).
What are the key properties of 3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-2-oxo-6-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 362.77 g/mol, XLogP of 3.26, 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-(1-pyridin-2-ylethoxy)-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 91810764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).