3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid

C13H11NO5 — CID 117406657

IUPAC3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc2c(cc1-c1cc(C(=O)O)on1)OCC2
InChIInChI=1S/C13H11NO5/c1-17-11-4-7-2-3-18-10(7)5-8(11)9-6-12(13(15)16)19-14-9/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyZPHYOQRSFGIENO-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.98
Rot. Bonds3

About 3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid

3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117406657) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117406657
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc2c(cc1-c1cc(C(=O)O)on1)OCC2
InChIInChI=1S/C13H11NO5/c1-17-11-4-7-2-3-18-10(7)5-8(11)9-6-12(13(15)16)19-14-9/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyZPHYOQRSFGIENO-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2,5-dimethoxy-4-propylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117470410
3-(4,7-dimethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117467169
3-(5-methoxy-6-methyl-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117439841
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid
CID 136931972
3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117401317
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-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117476315
5-methoxy-2,3-dihydro-1-benzofuran-6-ol
CID 10953886
3-(4-fluoro-2,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117421092

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid (CID 117406657) is 3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid is COc1cc2c(cc1-c1cc(C(=O)O)on1)OCC2.
What is the InChIKey of 3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is ZPHYOQRSFGIENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-17-11-4-7-2-3-18-10(7)5-8(11)9-6-12(13(15)16)19-14-9/h4-6H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid?
3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 261.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117406657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).