[3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate

C20H18N2O7 — CID 135624448

IUPAC[3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1cccc(C2OC(c3ccccc3O)=NN2C(C)=O)c1OC(C)=O
InChIInChI=1S/C20H18N2O7/c1-11(23)22-20(29-19(21-22)14-7-4-5-9-16(14)26)15-8-6-10-17(27-12(2)24)18(15)28-13(3)25/h4-10,20,26H,1-3H3
InChIKeyVVEXLHKRKDJDAI-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.48
Rot. Bonds4

About [3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate

[3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate (PubChem CID 135624448) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is [3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate.

Molecular Properties

Compound Name[3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
PubChem CID135624448
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name[3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1cccc(C2OC(c3ccccc3O)=NN2C(C)=O)c1OC(C)=O
InChIInChI=1S/C20H18N2O7/c1-11(23)22-20(29-19(21-22)14-7-4-5-9-16(14)26)15-8-6-10-17(27-12(2)24)18(15)28-13(3)25/h4-10,20,26H,1-3H3
InChIKeyVVEXLHKRKDJDAI-UHFFFAOYSA-N
XLogP2.48
TPSA114.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate?
The IUPAC name of [3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate (CID 135624448) is [3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate.
What is the SMILES notation for [3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate?
The canonical SMILES for [3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate is CC(=O)Oc1cccc(C2OC(c3ccccc3O)=NN2C(C)=O)c1OC(C)=O.
What is the InChIKey of [3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate?
The InChIKey is VVEXLHKRKDJDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-11(23)22-20(29-19(21-22)14-7-4-5-9-16(14)26)15-8-6-10-17(27-12(2)24)18(15)28-13(3)25/h4-10,20,26H,1-3H3.
What are the key properties of [3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate?
[3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate has a molecular weight of 398.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate is sourced from PubChem (CID 135624448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).