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

C13H13NO3 — CID 28808487

IUPAC2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid
SMILESCc1ccc(-c2cc(CC(=O)O)no2)cc1C
InChIInChI=1S/C13H13NO3/c1-8-3-4-10(5-9(8)2)12-6-11(14-17-12)7-13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyUEHCCWSXZVWNPV-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.59
Rot. Bonds3

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

2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid (PubChem CID 28808487) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid
PubChem CID28808487
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid
SMILESCc1ccc(-c2cc(CC(=O)O)no2)cc1C
InChIInChI=1S/C13H13NO3/c1-8-3-4-10(5-9(8)2)12-6-11(14-17-12)7-13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyUEHCCWSXZVWNPV-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

2-[5-(2-oxo-1,3-dihydroindol-5-yl)-1,2-oxazol-3-yl]acetic acid
CID 82483292
N-[[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-methyl-N-propylbenzamide
CID 51070319
N-[[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 51070040
[1-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]cyclopropyl]methanol
CID 102543893
[5-(4-fluoro-3-methylphenyl)-1,2-oxazol-3-yl]methanol
CID 82048699
N,5-bis(3,4-dimethylphenyl)-1,2-oxazole-3-carboxamide
CID 17011912
2-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 106817926
2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-N-propan-2-ylacetamide
CID 16878418
2-[4-(3,4-dimethylphenyl)cyclohexa-1,3-dien-1-yl]acetic acid
CID 163529094
2-[2-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987002
2-[2-(3,4-dimethylphenyl)phenyl]acetic acid
CID 82107017
[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol
CID 79017270

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid (CID 28808487) is 2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid is Cc1ccc(-c2cc(CC(=O)O)no2)cc1C.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid?
The InChIKey is UEHCCWSXZVWNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-3-4-10(5-9(8)2)12-6-11(14-17-12)7-13(15)16/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid?
2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-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-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid is sourced from PubChem (CID 28808487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).