2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid

C13H13NO3 — CID 82128624

IUPAC2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid
SMILESCc1ccc(-c2ncoc2CC(=O)O)cc1C
InChIInChI=1S/C13H13NO3/c1-8-3-4-10(5-9(8)2)13-11(6-12(15)16)17-7-14-13/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyLNSCLCPLRRFYGO-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.59
Rot. Bonds3

About 2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid

2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid (PubChem CID 82128624) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid
PubChem CID82128624
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid
SMILESCc1ccc(-c2ncoc2CC(=O)O)cc1C
InChIInChI=1S/C13H13NO3/c1-8-3-4-10(5-9(8)2)13-11(6-12(15)16)17-7-14-13/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyLNSCLCPLRRFYGO-UHFFFAOYSA-N
XLogP2.59
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-fluoro-3-methylphenyl)-1,3-oxazol-5-yl]propanoic acid
CID 82131272
2-[2-(3,4-dimethylphenyl)-3-pyridinyl]acetic acid
CID 117001590
2-[4-(5-ethyl-1,3-oxazol-4-yl)phenyl]acetic acid
CID 105489126
2-[4-(4-methoxy-3-methylphenyl)-2-methyl-1,3-oxazol-5-yl]acetic acid
CID 82132981
2-[2-(3,4-dimethylphenyl)phenyl]acetic acid
CID 82107017
2-[4-(4-fluoro-3-methylphenyl)-1,3-oxazol-5-yl]ethanamine
CID 82127608
2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid
CID 28808487
2-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]acetic acid
CID 82133676
2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid
CID 163529094
2-[2-benzamido-4-(3,4-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200223
4-(3,4-dimethylphenyl)-6-methylpyrimidine-5-carboxylic acid
CID 82293374
4-(3,4-difluorophenyl)-1,3-oxazole-5-carboxylic acid
CID 82287519

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid (CID 82128624) is 2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid is Cc1ccc(-c2ncoc2CC(=O)O)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid?
The InChIKey is LNSCLCPLRRFYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-3-4-10(5-9(8)2)13-11(6-12(15)16)17-7-14-13/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid?
2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid has a molecular weight of 231.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)-1,3-oxazol-5-yl]acetic acid is sourced from PubChem (CID 82128624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).