3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid

C13H13NO4 — CID 704150

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
SMILESCc1noc(C)c1COc1cccc(C(=O)O)c1
InChIInChI=1S/C13H13NO4/c1-8-12(9(2)18-14-8)7-17-11-5-3-4-10(6-11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyNSODFQJPVJFTLK-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.57
Rot. Bonds4

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid (PubChem CID 704150) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
PubChem CID704150
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
SMILESCc1noc(C)c1COc1cccc(C(=O)O)c1
InChIInChI=1S/C13H13NO4/c1-8-12(9(2)18-14-8)7-17-11-5-3-4-10(6-11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyNSODFQJPVJFTLK-UHFFFAOYSA-N
XLogP2.57
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid (CID 704150) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid is Cc1noc(C)c1COc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid?
The InChIKey is NSODFQJPVJFTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8-12(9(2)18-14-8)7-17-11-5-3-4-10(6-11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid has a molecular weight of 247.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 704150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).