5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid

C13H10F2N2O4 — CID 102689851

IUPAC5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(-c3ccc(F)c(F)c3)no2)O1
InChIInChI=1S/C13H10F2N2O4/c14-7-2-1-6(5-8(7)15)11-16-12(21-17-11)9-3-4-10(20-9)13(18)19/h1-2,5,9-10H,3-4H2,(H,18,19)
InChIKeyXJQUBUJXDHKTIF-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.32
Rot. Bonds3

About 5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid

5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid (PubChem CID 102689851) has the molecular formula C13H10F2N2O4 and a molecular weight of 296.23 g/mol. Its IUPAC name is 5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
PubChem CID102689851
Molecular FormulaC13H10F2N2O4
Molecular Weight296.23 g/mol
Exact Mass296.06
IUPAC Name5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(-c3ccc(F)c(F)c3)no2)O1
InChIInChI=1S/C13H10F2N2O4/c14-7-2-1-6(5-8(7)15)11-16-12(21-17-11)9-3-4-10(20-9)13(18)19/h1-2,5,9-10H,3-4H2,(H,18,19)
InChIKeyXJQUBUJXDHKTIF-UHFFFAOYSA-N
XLogP2.32
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689830
5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689911
2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103979793
5-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689863
5-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 136843995
3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 94917701
1-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 46096475
[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 79526044
5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 115753243
(2R)-2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-4-propan-2-ylmorpholine
CID 124733566
3-(3,4-difluorophenyl)-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114424842
cyclohexyl-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 61015748

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid (CID 102689851) is 5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid is O=C(O)C1CCC(c2nc(-c3ccc(F)c(F)c3)no2)O1.
What is the InChIKey of 5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The InChIKey is XJQUBUJXDHKTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O4/c14-7-2-1-6(5-8(7)15)11-16-12(21-17-11)9-3-4-10(20-9)13(18)19/h1-2,5,9-10H,3-4H2,(H,18,19).
What are the key properties of 5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid has a molecular weight of 296.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102689851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).