[2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate

C18H14N2O3 — CID 6463417

IUPAC[2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIInChI=1S/C18H14N2O3/c1-13(21)22-16-10-6-5-9-15(16)18-19-17(20-23-18)12-11-14-7-3-2-4-8-14/h2-12H,1H3/b12-11+
InChIKeyGRNCXNRZFSVULZ-VAWYXSNFSA-N
MW306.32 g/mol
LogP3.83
Rot. Bonds4

About [2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate

[2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate (PubChem CID 6463417) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is [2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate
PubChem CID6463417
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name[2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIInChI=1S/C18H14N2O3/c1-13(21)22-16-10-6-5-9-15(16)18-19-17(20-23-18)12-11-14-7-3-2-4-8-14/h2-12H,1H3/b12-11+
InChIKeyGRNCXNRZFSVULZ-VAWYXSNFSA-N
XLogP3.83
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate?
The IUPAC name of [2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate (CID 6463417) is [2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate.
What is the SMILES notation for [2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate?
The canonical SMILES for [2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate is CC(=O)Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1.
What is the InChIKey of [2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate?
The InChIKey is GRNCXNRZFSVULZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-13(21)22-16-10-6-5-9-15(16)18-19-17(20-23-18)12-11-14-7-3-2-4-8-14/h2-12H,1H3/b12-11+.
What are the key properties of [2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate?
[2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate has a molecular weight of 306.32 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-5-yl]phenyl] acetate is sourced from PubChem (CID 6463417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).