3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid

C12H12ClNO5 — CID 118174646

IUPAC3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESCCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl
InChIInChI=1S/C12H12ClNO5/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyKPOKXAQERBEAHE-UHFFFAOYSA-N
MW285.68 g/mol
LogP2.12
Rot. Bonds5

About 3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid

3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (PubChem CID 118174646) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is 3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
PubChem CID118174646
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Name3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
SMILESCCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl
InChIInChI=1S/C12H12ClNO5/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyKPOKXAQERBEAHE-UHFFFAOYSA-N
XLogP2.12
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid (CID 118174646) is 3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is CCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.
What is the InChIKey of 3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
The InChIKey is KPOKXAQERBEAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid?
3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid has a molecular weight of 285.68 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-ethoxy-2-oxo-1,3-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 118174646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).