5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid

C13H13NO4 — CID 61397458

IUPAC5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid
SMILESCC(OCc1cc(C(=O)O)no1)c1ccccc1
InChIInChI=1S/C13H13NO4/c1-9(10-5-3-2-4-6-10)17-8-11-7-12(13(15)16)14-18-11/h2-7,9H,8H2,1H3,(H,15,16)
InChIKeyKSQUPLQDEIDGTK-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.65
Rot. Bonds5

About 5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid

5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 61397458) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID61397458
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid
SMILESCC(OCc1cc(C(=O)O)no1)c1ccccc1
InChIInChI=1S/C13H13NO4/c1-9(10-5-3-2-4-6-10)17-8-11-7-12(13(15)16)14-18-11/h2-7,9H,8H2,1H3,(H,15,16)
InChIKeyKSQUPLQDEIDGTK-UHFFFAOYSA-N
XLogP2.65
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid (CID 61397458) is 5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid is CC(OCc1cc(C(=O)O)no1)c1ccccc1.
What is the InChIKey of 5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is KSQUPLQDEIDGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-9(10-5-3-2-4-6-10)17-8-11-7-12(13(15)16)14-18-11/h2-7,9H,8H2,1H3,(H,15,16).
What are the key properties of 5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid?
5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).