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

C12H7F3N2O4 — CID 116629097

IUPAC(E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C12H7F3N2O4/c13-12(14,15)21-8-3-1-7(2-4-8)11-17-16-9(20-11)5-6-10(18)19/h1-6H,(H,18,19)/b6-5+
InChIKeyPUEKDYBARMNFBQ-AATRIKPKSA-N
MW300.19 g/mol
LogP2.73
Rot. Bonds4

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

(E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 116629097) has the molecular formula C12H7F3N2O4 and a molecular weight of 300.19 g/mol. Its IUPAC name is (E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID116629097
Molecular FormulaC12H7F3N2O4
Molecular Weight300.19 g/mol
Exact Mass300.04
IUPAC Name(E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C12H7F3N2O4/c13-12(14,15)21-8-3-1-7(2-4-8)11-17-16-9(20-11)5-6-10(18)19/h1-6H,(H,18,19)/b6-5+
InChIKeyPUEKDYBARMNFBQ-AATRIKPKSA-N
XLogP2.73
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 52.73
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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Related Compounds

3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 162787615
(E)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503569
(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81251984
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503596
(E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81475795
(E)-3-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 118822082
2-(2,6-dichloro-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 2781881
(E)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252444
(E)-3-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118834360
(E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257467

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 116629097) is (E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnc(-c2ccc(OC(F)(F)F)cc2)o1.
What is the InChIKey of (E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is PUEKDYBARMNFBQ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H7F3N2O4/c13-12(14,15)21-8-3-1-7(2-4-8)11-17-16-9(20-11)5-6-10(18)19/h1-6H,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 300.19 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 116629097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).