5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid

C15H14N2O4 — CID 44546827

IUPAC5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCC(C)COc1ccc(-c2cc(C(=O)O)no2)cc1C#N
InChIInChI=1S/C15H14N2O4/c1-9(2)8-20-13-4-3-10(5-11(13)7-16)14-6-12(15(18)19)17-21-14/h3-6,9H,8H2,1-2H3,(H,18,19)
InChIKeyXXVGIWXBISXXMQ-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.95
Rot. Bonds5

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

5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 44546827) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID44546827
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCC(C)COc1ccc(-c2cc(C(=O)O)no2)cc1C#N
InChIInChI=1S/C15H14N2O4/c1-9(2)8-20-13-4-3-10(5-11(13)7-16)14-6-12(15(18)19)17-21-14/h3-6,9H,8H2,1-2H3,(H,18,19)
InChIKeyXXVGIWXBISXXMQ-UHFFFAOYSA-N
XLogP2.95
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid (CID 44546827) is 5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid is CC(C)COc1ccc(-c2cc(C(=O)O)no2)cc1C#N.
What is the InChIKey of 5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is XXVGIWXBISXXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-9(2)8-20-13-4-3-10(5-11(13)7-16)14-6-12(15(18)19)17-21-14/h3-6,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 44546827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).