3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid

C13H11NO5 — CID 117406653

IUPAC3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1ccc2c(c1-c1cc(C(=O)O)on1)COC2
InChIInChI=1S/C13H11NO5/c1-17-10-3-2-7-5-18-6-8(7)12(10)9-4-11(13(15)16)19-14-9/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyLJLFWKUCORYSSG-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.08
Rot. Bonds3

About 3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid

3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117406653) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117406653
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1ccc2c(c1-c1cc(C(=O)O)on1)COC2
InChIInChI=1S/C13H11NO5/c1-17-10-3-2-7-5-18-6-8(7)12(10)9-4-11(13(15)16)19-14-9/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyLJLFWKUCORYSSG-UHFFFAOYSA-N
XLogP2.08
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid
CID 117406628
3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411955
3-(4-fluoro-2,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117421092
3-(6-chloro-2-fluoro-3-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117431788
3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117369814
3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117401317
3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 67517083
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117482587
3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115
3-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 137004767
3-(4,7-dimethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117467169
3-(4-methoxy-2,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371528

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid (CID 117406653) is 3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid is COc1ccc2c(c1-c1cc(C(=O)O)on1)COC2.
What is the InChIKey of 3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is LJLFWKUCORYSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-17-10-3-2-7-5-18-6-8(7)12(10)9-4-11(13(15)16)19-14-9/h2-4H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid?
3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 261.23 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117406653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).