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

C15H15NO4 — CID 117435490

IUPAC3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2C2CCOCC2)no1
InChIInChI=1S/C15H15NO4/c17-15(18)14-9-13(16-20-14)12-4-2-1-3-11(12)10-5-7-19-8-6-10/h1-4,9-10H,5-8H2,(H,17,18)
InChIKeyGXSMYULURXIAMS-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.93
Rot. Bonds3

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

3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117435490) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117435490
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2C2CCOCC2)no1
InChIInChI=1S/C15H15NO4/c17-15(18)14-9-13(16-20-14)12-4-2-1-3-11(12)10-5-7-19-8-6-10/h1-4,9-10H,5-8H2,(H,17,18)
InChIKeyGXSMYULURXIAMS-UHFFFAOYSA-N
XLogP2.93
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-chloro-4-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117492610
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-[2-(thian-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117490657
3-[2-(4,5-dihydroimidazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117395880
3-[2-(methanesulfonamido)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117453435
3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117407248
3-isoquinolin-4-yl-1,2-oxazole-5-carboxylic acid
CID 104504438
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117404208
3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117435286
3-(4,5-difluoro-2-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 115112637
3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117435506

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117435490) is 3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccccc2C2CCOCC2)no1.
What is the InChIKey of 3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is GXSMYULURXIAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c17-15(18)14-9-13(16-20-14)12-4-2-1-3-11(12)10-5-7-19-8-6-10/h1-4,9-10H,5-8H2,(H,17,18).
What are the key properties of 3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117435490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).