5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid

C12H8FNO5 — CID 117416543

IUPAC5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(F)c3c(c2)OCCO3)on1
InChIInChI=1S/C12H8FNO5/c13-7-3-6(4-10-11(7)18-2-1-17-10)9-5-8(12(15)16)14-19-9/h3-5H,1-2H2,(H,15,16)
InChIKeyVBWHPGPPHKHUTG-UHFFFAOYSA-N
MW265.20 g/mol
LogP1.95
Rot. Bonds2

About 5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid

5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117416543) has the molecular formula C12H8FNO5 and a molecular weight of 265.20 g/mol. Its IUPAC name is 5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID117416543
Molecular FormulaC12H8FNO5
Molecular Weight265.20 g/mol
Exact Mass265.04
IUPAC Name5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(F)c3c(c2)OCCO3)on1
InChIInChI=1S/C12H8FNO5/c13-7-3-6(4-10-11(7)18-2-1-17-10)9-5-8(12(15)16)14-19-9/h3-5H,1-2H2,(H,15,16)
InChIKeyVBWHPGPPHKHUTG-UHFFFAOYSA-N
XLogP1.95
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117416557
5-(4-bromo-3,5-difluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117488817
5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)-1,2-oxazole-3-carboxylic acid
CID 117416541
5-(3,5-difluoro-4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117390409
5-(3-carboxy-5-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117416540
5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117494311
5-(7-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117414535
5-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1,2-oxazole-3-carboxylic acid
CID 117478676
5-[4-(difluoromethyl)-3-fluoro-5-methylphenyl]-1,2-oxazole-3-carboxylic acid
CID 117430484
5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117473217
5-(3-fluoro-5-hydroxy-4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117385107
5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1133644

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid (CID 117416543) is 5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2cc(F)c3c(c2)OCCO3)on1.
What is the InChIKey of 5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is VBWHPGPPHKHUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO5/c13-7-3-6(4-10-11(7)18-2-1-17-10)9-5-8(12(15)16)14-19-9/h3-5H,1-2H2,(H,15,16).
What are the key properties of 5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid?
5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 265.20 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117416543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).