[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate

C20H19NO4 — CID 71624782

IUPAC[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate
SMILESCC(=O)Oc1cc(-c2c(C)noc2C)cc(C(O)c2ccccc2)c1
InChIInChI=1S/C20H19NO4/c1-12-19(13(2)25-21-12)16-9-17(11-18(10-16)24-14(3)22)20(23)15-7-5-4-6-8-15/h4-11,20,23H,1-3H3
InChIKeyBLNKHZBHJDYSGF-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.97
Rot. Bonds4

About [3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate

[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate (PubChem CID 71624782) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate
PubChem CID71624782
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate
SMILESCC(=O)Oc1cc(-c2c(C)noc2C)cc(C(O)c2ccccc2)c1
InChIInChI=1S/C20H19NO4/c1-12-19(13(2)25-21-12)16-9-17(11-18(10-16)24-14(3)22)20(23)15-7-5-4-6-8-15/h4-11,20,23H,1-3H3
InChIKeyBLNKHZBHJDYSGF-UHFFFAOYSA-N
XLogP3.97
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
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 [3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate?
The IUPAC name of [3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate (CID 71624782) is [3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate.
What is the SMILES notation for [3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate?
The canonical SMILES for [3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate is CC(=O)Oc1cc(-c2c(C)noc2C)cc(C(O)c2ccccc2)c1.
What is the InChIKey of [3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate?
The InChIKey is BLNKHZBHJDYSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-12-19(13(2)25-21-12)16-9-17(11-18(10-16)24-14(3)22)20(23)15-7-5-4-6-8-15/h4-11,20,23H,1-3H3.
What are the key properties of [3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate?
[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate has a molecular weight of 337.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenyl] acetate is sourced from PubChem (CID 71624782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).