(E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

C13H11FN2O3 — CID 82302550

IUPAC(E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(CCc2ccc(F)cc2)o1
InChIInChI=1S/C13H11FN2O3/c14-10-4-1-9(2-5-10)3-6-11-15-16-12(19-11)7-8-13(17)18/h1-2,4-5,7-8H,3,6H2,(H,17,18)/b8-7+
InChIKeyDZYULMRXNHJHJJ-BQYQJAHWSA-N
MW262.24 g/mol
LogP2.09
Rot. Bonds5

About (E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

(E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 82302550) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is (E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID82302550
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name(E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(CCc2ccc(F)cc2)o1
InChIInChI=1S/C13H11FN2O3/c14-10-4-1-9(2-5-10)3-6-11-15-16-12(19-11)7-8-13(17)18/h1-2,4-5,7-8H,3,6H2,(H,17,18)/b8-7+
InChIKeyDZYULMRXNHJHJJ-BQYQJAHWSA-N
XLogP2.09
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 82302550) is (E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(CCc2ccc(F)cc2)o1.
What is the InChIKey of (E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is DZYULMRXNHJHJJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H11FN2O3/c14-10-4-1-9(2-5-10)3-6-11-15-16-12(19-11)7-8-13(17)18/h1-2,4-5,7-8H,3,6H2,(H,17,18)/b8-7+.
What are the key properties of (E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 262.24 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 82302550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).