3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid

C13H10F2N2O4 — CID 79881574

IUPAC3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1nnc(COc2c(F)cc(C=CC(=O)O)cc2F)o1
InChIInChI=1S/C13H10F2N2O4/c1-7-16-17-11(21-7)6-20-13-9(14)4-8(5-10(13)15)2-3-12(18)19/h2-5H,6H2,1H3,(H,18,19)
InChIKeyICASNVGQSSZVJY-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.33
Rot. Bonds5

About 3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid

3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 79881574) has the molecular formula C13H10F2N2O4 and a molecular weight of 296.23 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID79881574
Molecular FormulaC13H10F2N2O4
Molecular Weight296.23 g/mol
Exact Mass296.06
IUPAC Name3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1nnc(COc2c(F)cc(C=CC(=O)O)cc2F)o1
InChIInChI=1S/C13H10F2N2O4/c1-7-16-17-11(21-7)6-20-13-9(14)4-8(5-10(13)15)2-3-12(18)19/h2-5H,6H2,1H3,(H,18,19)
InChIKeyICASNVGQSSZVJY-UHFFFAOYSA-N
XLogP2.33
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid (CID 79881574) is 3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid is Cc1nnc(COc2c(F)cc(C=CC(=O)O)cc2F)o1.
What is the InChIKey of 3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is ICASNVGQSSZVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O4/c1-7-16-17-11(21-7)6-20-13-9(14)4-8(5-10(13)15)2-3-12(18)19/h2-5H,6H2,1H3,(H,18,19).
What are the key properties of 3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid?
3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 296.23 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79881574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).