[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C17H19NO4 — CID 3998345

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2c(C)noc2C)cc1C
InChIInChI=1S/C17H19NO4/c1-9-6-11(3)14(7-10(9)2)15(19)8-21-17(20)16-12(4)18-22-13(16)5/h6-7H,8H2,1-5H3
InChIKeyHZQNWSBMTUGDNC-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.26
Rot. Bonds4

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 3998345) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID3998345
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2c(C)noc2C)cc1C
InChIInChI=1S/C17H19NO4/c1-9-6-11(3)14(7-10(9)2)15(19)8-21-17(20)16-12(4)18-22-13(16)5/h6-7H,8H2,1-5H3
InChIKeyHZQNWSBMTUGDNC-UHFFFAOYSA-N
XLogP3.26
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 3998345) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1cc(C)c(C(=O)COC(=O)c2c(C)noc2C)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is HZQNWSBMTUGDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-9-6-11(3)14(7-10(9)2)15(19)8-21-17(20)16-12(4)18-22-13(16)5/h6-7H,8H2,1-5H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3998345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).