2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid

C13H15NO4 — CID 117098174

IUPAC2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid
SMILESCCc1nc2cc(OC(C)(C)C(=O)O)ccc2o1
InChIInChI=1S/C13H15NO4/c1-4-11-14-9-7-8(5-6-10(9)17-11)18-13(2,3)12(15)16/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyUTJNQWWZRRKZII-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.63
Rot. Bonds4

About 2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid

2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid (PubChem CID 117098174) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid
PubChem CID117098174
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid
SMILESCCc1nc2cc(OC(C)(C)C(=O)O)ccc2o1
InChIInChI=1S/C13H15NO4/c1-4-11-14-9-7-8(5-6-10(9)17-11)18-13(2,3)12(15)16/h5-7H,4H2,1-3H3,(H,15,16)
InChIKeyUTJNQWWZRRKZII-UHFFFAOYSA-N
XLogP2.63
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid (CID 117098174) is 2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid is CCc1nc2cc(OC(C)(C)C(=O)O)ccc2o1.
What is the InChIKey of 2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid?
The InChIKey is UTJNQWWZRRKZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-4-11-14-9-7-8(5-6-10(9)17-11)18-13(2,3)12(15)16/h5-7H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid?
2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid has a molecular weight of 249.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]-2-methylpropanoic acid is sourced from PubChem (CID 117098174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).