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

C11H9F2NO4 — CID 19863005

IUPAC3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(OC(F)F)cc2)=NO1
InChIInChI=1S/C11H9F2NO4/c12-11(13)17-7-3-1-6(2-4-7)8-5-9(10(15)16)18-14-8/h1-4,9,11H,5H2,(H,15,16)
InChIKeyRZKCMTVHKXOMMW-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.87
Rot. Bonds4

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

3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 19863005) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID19863005
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Name3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(OC(F)F)cc2)=NO1
InChIInChI=1S/C11H9F2NO4/c12-11(13)17-7-3-1-6(2-4-7)8-5-9(10(15)16)18-14-8/h1-4,9,11H,5H2,(H,15,16)
InChIKeyRZKCMTVHKXOMMW-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

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Related Compounds

3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
CID 162314316
3-(4-isocyanophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 23384230
3-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863022
3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 43150140
3-(3,4-dibromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863025
2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenoxy]acetic acid
CID 15440082
(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 973847
3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46218216
N-[bis(4-methoxyphenyl)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55675627
(5S)-3-(4-methoxyphenyl)-N-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503549
(5R)-3-pyridin-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078862
3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 23009245

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 19863005) is 3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is O=C(O)C1CC(c2ccc(OC(F)F)cc2)=NO1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is RZKCMTVHKXOMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c12-11(13)17-7-3-1-6(2-4-7)8-5-9(10(15)16)18-14-8/h1-4,9,11H,5H2,(H,15,16).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-[4-(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-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 19863005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).