3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid

C15H15NO5 — CID 117467181

IUPAC3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OC3CCCOC3)cc2)no1
InChIInChI=1S/C15H15NO5/c17-15(18)14-8-13(16-21-14)10-3-5-11(6-4-10)20-12-2-1-7-19-9-12/h3-6,8,12H,1-2,7,9H2,(H,17,18)
InChIKeyANWVRDVJAYYCCG-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.60
Rot. Bonds4

About 3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid

3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117467181) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117467181
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OC3CCCOC3)cc2)no1
InChIInChI=1S/C15H15NO5/c17-15(18)14-8-13(16-21-14)10-3-5-11(6-4-10)20-12-2-1-7-19-9-12/h3-6,8,12H,1-2,7,9H2,(H,17,18)
InChIKeyANWVRDVJAYYCCG-UHFFFAOYSA-N
XLogP2.60
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117467181) is 3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(OC3CCCOC3)cc2)no1.
What is the InChIKey of 3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is ANWVRDVJAYYCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c17-15(18)14-8-13(16-21-14)10-3-5-11(6-4-10)20-12-2-1-7-19-9-12/h3-6,8,12H,1-2,7,9H2,(H,17,18).
What are the key properties of 3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117467181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).