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

C11H6F2N2O3 — CID 81257148

IUPAC(E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2ccc(F)cc2F)o1
InChIInChI=1S/C11H6F2N2O3/c12-6-1-2-7(8(13)5-6)11-15-14-9(18-11)3-4-10(16)17/h1-5H,(H,16,17)/b4-3+
InChIKeyVFQZOUNKSIFVGX-ONEGZZNKSA-N
MW252.18 g/mol
LogP2.11
Rot. Bonds3

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

(E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81257148) has the molecular formula C11H6F2N2O3 and a molecular weight of 252.18 g/mol. Its IUPAC name is (E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81257148
Molecular FormulaC11H6F2N2O3
Molecular Weight252.18 g/mol
Exact Mass252.03
IUPAC Name(E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2ccc(F)cc2F)o1
InChIInChI=1S/C11H6F2N2O3/c12-6-1-2-7(8(13)5-6)11-15-14-9(18-11)3-4-10(16)17/h1-5H,(H,16,17)/b4-3+
InChIKeyVFQZOUNKSIFVGX-ONEGZZNKSA-N
XLogP2.11
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 52.11
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-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81257148) is (E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(-c2ccc(F)cc2F)o1.
What is the InChIKey of (E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is VFQZOUNKSIFVGX-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H6F2N2O3/c12-6-1-2-7(8(13)5-6)11-15-14-9(18-11)3-4-10(16)17/h1-5H,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 252.18 g/mol, XLogP of 2.11, 3 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-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81257148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).