3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C11H9F2NO4 — CID 19863016

IUPAC3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(c2cccc(OC(F)F)c2)=NO1
InChIInChI=1S/C11H9F2NO4/c12-11(13)17-7-3-1-2-6(4-7)8-5-9(10(15)16)18-14-8/h1-4,9,11H,5H2,(H,15,16)
InChIKeyLZPNCOUXTAXSOC-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.87
Rot. Bonds4

About 3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 19863016) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID19863016
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Name3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(c2cccc(OC(F)F)c2)=NO1
InChIInChI=1S/C11H9F2NO4/c12-11(13)17-7-3-1-2-6(4-7)8-5-9(10(15)16)18-14-8/h1-4,9,11H,5H2,(H,15,16)
InChIKeyLZPNCOUXTAXSOC-UHFFFAOYSA-N
XLogP1.87
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 19863016) is 3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is O=C(O)C1CC(c2cccc(OC(F)F)c2)=NO1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is LZPNCOUXTAXSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c12-11(13)17-7-3-1-2-6(4-7)8-5-9(10(15)16)18-14-8/h1-4,9,11H,5H2,(H,15,16).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 257.19 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 19863016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).