3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid

C13H13FN2O4 — CID 115955982

IUPAC3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
SMILESCCCc1noc(COc2c(F)cccc2C(=O)O)n1
InChIInChI=1S/C13H13FN2O4/c1-2-4-10-15-11(20-16-10)7-19-12-8(13(17)18)5-3-6-9(12)14/h3,5-6H,2,4,7H2,1H3,(H,17,18)
InChIKeyJZFWMACMOPCBFM-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.44
Rot. Bonds6

About 3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid

3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid (PubChem CID 115955982) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
PubChem CID115955982
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
SMILESCCCc1noc(COc2c(F)cccc2C(=O)O)n1
InChIInChI=1S/C13H13FN2O4/c1-2-4-10-15-11(20-16-10)7-19-12-8(13(17)18)5-3-6-9(12)14/h3,5-6H,2,4,7H2,1H3,(H,17,18)
InChIKeyJZFWMACMOPCBFM-UHFFFAOYSA-N
XLogP2.44
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 43366553
5-[(2-fluorophenoxy)methyl]-3-propyl-1,2,4-oxadiazole
CID 60731170
3-fluoro-2-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid
CID 112612232
3-fluoro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde
CID 112611773
2-butoxy-3-fluorobenzoic acid
CID 62648647
2-[(2,6-difluorophenyl)methoxy]-3-fluorobenzoic acid
CID 114930307
3-fluoro-2-(2-methoxyethoxy)benzoic acid
CID 62650952
5-[(2-fluoro-5-methylphenoxy)methyl]-3-propyl-1,2,4-oxadiazole
CID 64854154
5-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxylic acid
CID 63850151
(2R)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875109
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-5-iodobenzoic acid
CID 82991397
N-[[3-fluoro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]ethanamine
CID 115953311

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid?
The IUPAC name of 3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid (CID 115955982) is 3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid is CCCc1noc(COc2c(F)cccc2C(=O)O)n1.
What is the InChIKey of 3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid?
The InChIKey is JZFWMACMOPCBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-2-4-10-15-11(20-16-10)7-19-12-8(13(17)18)5-3-6-9(12)14/h3,5-6H,2,4,7H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid?
3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid has a molecular weight of 280.25 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid is sourced from PubChem (CID 115955982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).