[4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate

C14H13NO4 — CID 86666717

IUPAC[4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate
SMILESCC(=O)OCc1noc(C)c1-c1ccccc1C=O
InChIInChI=1S/C14H13NO4/c1-9-14(12-6-4-3-5-11(12)7-16)13(15-19-9)8-18-10(2)17/h3-7H,8H2,1-2H3
InChIKeyOWZOJUMIKGGHLA-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.53
Rot. Bonds4

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

[4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate (PubChem CID 86666717) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is [4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate
PubChem CID86666717
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name[4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate
SMILESCC(=O)OCc1noc(C)c1-c1ccccc1C=O
InChIInChI=1S/C14H13NO4/c1-9-14(12-6-4-3-5-11(12)7-16)13(15-19-9)8-18-10(2)17/h3-7H,8H2,1-2H3
InChIKeyOWZOJUMIKGGHLA-UHFFFAOYSA-N
XLogP2.53
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate?
The IUPAC name of [4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate (CID 86666717) is [4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate.
What is the SMILES notation for [4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate?
The canonical SMILES for [4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate is CC(=O)OCc1noc(C)c1-c1ccccc1C=O.
What is the InChIKey of [4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate?
The InChIKey is OWZOJUMIKGGHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-9-14(12-6-4-3-5-11(12)7-16)13(15-19-9)8-18-10(2)17/h3-7H,8H2,1-2H3.
What are the key properties of [4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate?
[4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate has a molecular weight of 259.26 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-formylphenyl)-5-methyl-1,2-oxazol-3-yl]methyl acetate is sourced from PubChem (CID 86666717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).