5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid

C13H13NO3 — CID 82082017

IUPAC5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid
SMILESCc1ccc(-c2onc(C(=O)O)c2C)c(C)c1
InChIInChI=1S/C13H13NO3/c1-7-4-5-10(8(2)6-7)12-9(3)11(13(15)16)14-17-12/h4-6H,1-3H3,(H,15,16)
InChIKeyFJOJEAWNNYVVFL-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.97
Rot. Bonds2

About 5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid

5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid (PubChem CID 82082017) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid
PubChem CID82082017
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid
SMILESCc1ccc(-c2onc(C(=O)O)c2C)c(C)c1
InChIInChI=1S/C13H13NO3/c1-7-4-5-10(8(2)6-7)12-9(3)11(13(15)16)14-17-12/h4-6H,1-3H3,(H,15,16)
InChIKeyFJOJEAWNNYVVFL-UHFFFAOYSA-N
XLogP2.97
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-4-(2,4-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 82082347
7-methyl-4H-indeno[2,1-d][1,2]oxazole-3-carboxylic acid
CID 79020530
4-methyl-5-(4-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 82085722
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 23137152
methyl 5-amino-4-(2,4-dimethylphenyl)-1,2-oxazole-3-carboxylate
CID 82086058
4,5-dimethyl-1,2-oxazole-3-carboxylic acid
CID 7018552
5-(2,5-dimethylphenyl)-2-methyl-1,3-oxazole-4-carboxylic acid
CID 66929104
4-bromo-5-(4-methoxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 116858082
5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid
CID 82297653
3-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine
CID 83850193
5-(2-chloro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117347933

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid (CID 82082017) is 5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid is Cc1ccc(-c2onc(C(=O)O)c2C)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid?
The InChIKey is FJOJEAWNNYVVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-7-4-5-10(8(2)6-7)12-9(3)11(13(15)16)14-17-12/h4-6H,1-3H3,(H,15,16).
What are the key properties of 5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid?
5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-4-methyl-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 82082017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).