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

C16H13ClN2O5 — CID 118174612

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 Name: 3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid
• PubChem CID: 118174612
• Molecular Formula: C16H13ClN2O5
• Molecular Weight: 348.74 g/mol
• Exact Mass: 348.05
• IUPAC Name: 3-[5-chloro-2-oxo-6-(pyridin-2-ylmethoxy)-1,3-benzoxazol-3-yl]propanoic acid
• SMILES: O=C(O)CCn1c(=O)oc2cc(OCc3ccccn3)c(Cl)cc21
• InChI: 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)
• InChIKey: VIXQYKRJXFZDNN-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 94.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.74
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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).