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

C12H11NO6 — CID 117416589

IUPAC3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)on2)cc(O)c1OC
InChIInChI=1S/C12H11NO6/c1-17-9-4-6(3-8(14)11(9)18-2)7-5-10(12(15)16)19-13-7/h3-5,14H,1-2H3,(H,15,16)
InChIKeyNSAHNCRBAWJJSR-UHFFFAOYSA-N
MW265.22 g/mol
LogP1.76
Rot. Bonds4

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

3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117416589) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is 3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117416589
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Name3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)on2)cc(O)c1OC
InChIInChI=1S/C12H11NO6/c1-17-9-4-6(3-8(14)11(9)18-2)7-5-10(12(15)16)19-13-7/h3-5,14H,1-2H3,(H,15,16)
InChIKeyNSAHNCRBAWJJSR-UHFFFAOYSA-N
XLogP1.76
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-hydroxy-4-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375231
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117482587
3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117380389
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507
3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411970
3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 67517083
3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479245
3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115
3-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 137004771
3-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117475787
3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid
CID 117482106
3-(4-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371581

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid (CID 117416589) is 3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid is COc1cc(-c2cc(C(=O)O)on2)cc(O)c1OC.
What is the InChIKey of 3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is NSAHNCRBAWJJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6/c1-17-9-4-6(3-8(14)11(9)18-2)7-5-10(12(15)16)19-13-7/h3-5,14H,1-2H3,(H,15,16).
What are the key properties of 3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid?
3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 265.22 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117416589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).