3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid

C13H13NO5 — CID 117411970

IUPAC3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(C)cc(-c2cc(C(=O)O)on2)c1OC
InChIInChI=1S/C13H13NO5/c1-7-4-8(12(18-3)10(5-7)17-2)9-6-11(13(15)16)19-14-9/h4-6H,1-3H3,(H,15,16)
InChIKeyBEMNZPPEMROJDB-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.37
Rot. Bonds4

About 3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid

3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117411970) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117411970
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(C)cc(-c2cc(C(=O)O)on2)c1OC
InChIInChI=1S/C13H13NO5/c1-7-4-8(12(18-3)10(5-7)17-2)9-6-11(13(15)16)19-14-9/h4-6H,1-3H3,(H,15,16)
InChIKeyBEMNZPPEMROJDB-UHFFFAOYSA-N
XLogP2.37
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115
3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411973
3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479241
3-(4,7-dimethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117467169
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452106
3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117416589
3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479245
3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117496611
3-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 137004771
3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476927

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117411970) is 3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid is COc1cc(C)cc(-c2cc(C(=O)O)on2)c1OC.
What is the InChIKey of 3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is BEMNZPPEMROJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-7-4-8(12(18-3)10(5-7)17-2)9-6-11(13(15)16)19-14-9/h4-6H,1-3H3,(H,15,16).
What are the key properties of 3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117411970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).