4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid

C13H9F2NO5 — CID 103198964

IUPAC4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(-c2ccc3c(c2)OCCO3)nc1C(F)F
InChIInChI=1S/C13H9F2NO5/c14-11(15)9-10(13(17)18)21-12(16-9)6-1-2-7-8(5-6)20-4-3-19-7/h1-2,5,11H,3-4H2,(H,17,18)
InChIKeyFVDOFDJJBYVOJF-UHFFFAOYSA-N
MW297.21 g/mol
LogP2.75
Rot. Bonds3

About 4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid

4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid (PubChem CID 103198964) has the molecular formula C13H9F2NO5 and a molecular weight of 297.21 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid
PubChem CID103198964
Molecular FormulaC13H9F2NO5
Molecular Weight297.21 g/mol
Exact Mass297.04
IUPAC Name4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(-c2ccc3c(c2)OCCO3)nc1C(F)F
InChIInChI=1S/C13H9F2NO5/c14-11(15)9-10(13(17)18)21-12(16-9)6-1-2-7-8(5-6)20-4-3-19-7/h1-2,5,11H,3-4H2,(H,17,18)
InChIKeyFVDOFDJJBYVOJF-UHFFFAOYSA-N
XLogP2.75
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198896
2-(4-tert-butylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198975
2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 114373044
4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198970
4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198841
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylpyridine-3-carboxylic acid
CID 116532959
2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
CID 102108395
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylic acid
CID 82089170
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065644
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid (CID 103198964) is 4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid is O=C(O)c1oc(-c2ccc3c(c2)OCCO3)nc1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is FVDOFDJJBYVOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO5/c14-11(15)9-10(13(17)18)21-12(16-9)6-1-2-7-8(5-6)20-4-3-19-7/h1-2,5,11H,3-4H2,(H,17,18).
What are the key properties of 4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid?
4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 297.21 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 103198964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).