2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid

C13H11NO6 — CID 102953889

IUPAC2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
SMILESCOc1cc(-c2nc(C(=O)O)c(C(=O)O)o2)ccc1C
InChIInChI=1S/C13H11NO6/c1-6-3-4-7(5-8(6)19-2)11-14-9(12(15)16)10(20-11)13(17)18/h3-5H,1-2H3,(H,15,16)(H,17,18)
InChIKeyFYZZTXKAPXCTOI-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.06
Rot. Bonds4

About 2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid

2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid (PubChem CID 102953889) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
PubChem CID102953889
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
SMILESCOc1cc(-c2nc(C(=O)O)c(C(=O)O)o2)ccc1C
InChIInChI=1S/C13H11NO6/c1-6-3-4-7(5-8(6)19-2)11-14-9(12(15)16)10(20-11)13(17)18/h3-5H,1-2H3,(H,15,16)(H,17,18)
InChIKeyFYZZTXKAPXCTOI-UHFFFAOYSA-N
XLogP2.06
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953955
2-(3-methoxy-4-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373410
2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953982
2-(4-fluoro-3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 81284164
2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953844
2-(4-tert-butylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953817
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373284
dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953733
5-(3,4-dimethoxyphenyl)-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 11370771
2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953853
2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373845
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid?
The IUPAC name of 2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid (CID 102953889) is 2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid?
The canonical SMILES for 2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid is COc1cc(-c2nc(C(=O)O)c(C(=O)O)o2)ccc1C.
What is the InChIKey of 2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid?
The InChIKey is FYZZTXKAPXCTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-6-3-4-7(5-8(6)19-2)11-14-9(12(15)16)10(20-11)13(17)18/h3-5H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid?
2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid has a molecular weight of 277.23 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid is sourced from PubChem (CID 102953889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).