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

C13H13NO6 — CID 43150115

IUPAC3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(OC)c(-c2cc(C(=O)O)on2)cc1OC
InChIInChI=1S/C13H13NO6/c1-17-9-6-11(19-3)10(18-2)4-7(9)8-5-12(13(15)16)20-14-8/h4-6H,1-3H3,(H,15,16)
InChIKeyDYYIECDOUAIDHY-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.07
Rot. Bonds5

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

3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 43150115) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID43150115
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(OC)c(-c2cc(C(=O)O)on2)cc1OC
InChIInChI=1S/C13H13NO6/c1-17-9-6-11(19-3)10(18-2)4-7(9)8-5-12(13(15)16)20-14-8/h4-6H,1-3H3,(H,15,16)
InChIKeyDYYIECDOUAIDHY-UHFFFAOYSA-N
XLogP2.07
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411973
3-(2,5-dimethoxy-4-propylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117470410
3-(2-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117475826
3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117406657
3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411970
3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1,2-oxazole-5-carboxylic acid
CID 117467353
3-(4,7-dimethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117467169
3-(4-fluoro-2,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117421092
3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411955
3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid
CID 117482106
3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117369814
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid (CID 43150115) is 3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid is COc1cc(OC)c(-c2cc(C(=O)O)on2)cc1OC.
What is the InChIKey of 3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is DYYIECDOUAIDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-17-9-6-11(19-3)10(18-2)4-7(9)8-5-12(13(15)16)20-14-8/h4-6H,1-3H3,(H,15,16).
What are the key properties of 3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid?
3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 279.25 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 43150115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).