(4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate

C15H15NO4 — CID 2649186

IUPAC(4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCC(=O)c1ccc(OC(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C15H15NO4/c1-4-13(17)11-5-7-12(8-6-11)19-15(18)14-9(2)16-20-10(14)3/h5-8H,4H2,1-3H3
InChIKeyQRTMWDXETVQMKM-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.10
Rot. Bonds4

About (4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate

(4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2649186) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2649186
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCC(=O)c1ccc(OC(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C15H15NO4/c1-4-13(17)11-5-7-12(8-6-11)19-15(18)14-9(2)16-20-10(14)3/h5-8H,4H2,1-3H3
InChIKeyQRTMWDXETVQMKM-UHFFFAOYSA-N
XLogP3.10
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.10
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 (4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2649186) is (4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate is CCC(=O)c1ccc(OC(=O)c2c(C)noc2C)cc1.
What is the InChIKey of (4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is QRTMWDXETVQMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-4-13(17)11-5-7-12(8-6-11)19-15(18)14-9(2)16-20-10(14)3/h5-8H,4H2,1-3H3.
What are the key properties of (4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
(4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2649186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).