[4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate

C18H14N2O4 — CID 2974413

IUPAC[4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=Cc2noc(-c3ccccc3O)n2)cc1
InChIInChI=1S/C18H14N2O4/c1-12(21)23-14-9-6-13(7-10-14)8-11-17-19-18(24-20-17)15-4-2-3-5-16(15)22/h2-11,22H,1H3
InChIKeyPWVKWZXUXBPYQQ-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.54
Rot. Bonds4

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

[4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate (PubChem CID 2974413) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is [4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate
PubChem CID2974413
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name[4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=Cc2noc(-c3ccccc3O)n2)cc1
InChIInChI=1S/C18H14N2O4/c1-12(21)23-14-9-6-13(7-10-14)8-11-17-19-18(24-20-17)15-4-2-3-5-16(15)22/h2-11,22H,1H3
InChIKeyPWVKWZXUXBPYQQ-UHFFFAOYSA-N
XLogP3.54
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136919427
2-[3-[2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]phenol
CID 4890046
2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,2,4-oxadiazol-5-yl]phenol
CID 5296010
[4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate
CID 135590193
[4-[(E)-2-[3-[(E)-2-(4-acetyloxyphenyl)ethenyl]quinoxalin-2-yl]ethenyl]phenyl] acetate
CID 22765476
[2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
CID 164843766
1-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone
CID 137002833
4-[2-[5-[2-[2-(dimethylamino)ethoxy]phenyl]-1,2,4-oxadiazol-3-yl]ethenyl]phenol
CID 152781552
[4-[2-(3-chloroquinoxalin-2-yl)ethenyl]phenyl] acetate
CID 3843916
[5-(hydroxymethyl)-2-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
CID 164843748
[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 126551286
2-(3-methyl-1,2,4-oxadiazol-5-yl)phenol;zinc
CID 135979761

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate?
The IUPAC name of [4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate (CID 2974413) is [4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate?
The canonical SMILES for [4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate is CC(=O)Oc1ccc(C=Cc2noc(-c3ccccc3O)n2)cc1.
What is the InChIKey of [4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate?
The InChIKey is PWVKWZXUXBPYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-12(21)23-14-9-6-13(7-10-14)8-11-17-19-18(24-20-17)15-4-2-3-5-16(15)22/h2-11,22H,1H3.
What are the key properties of [4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate?
[4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate has a molecular weight of 322.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate is sourced from PubChem (CID 2974413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).