1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone

C14H17NO2 — CID 14642171

IUPAC1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)C1CON=C1c1c(C)cc(C)cc1C
InChIInChI=1S/C14H17NO2/c1-8-5-9(2)13(10(3)6-8)14-12(11(4)16)7-17-15-14/h5-6,12H,7H2,1-4H3
InChIKeyJDDJZTSRSRQIQC-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.55
Rot. Bonds2

About 1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone

1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone (PubChem CID 14642171) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone
PubChem CID14642171
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)C1CON=C1c1c(C)cc(C)cc1C
InChIInChI=1S/C14H17NO2/c1-8-5-9(2)13(10(3)6-8)14-12(11(4)16)7-17-15-14/h5-6,12H,7H2,1-4H3
InChIKeyJDDJZTSRSRQIQC-UHFFFAOYSA-N
XLogP2.55
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tralkoxydim
CID 135492483
4-(1-(Ethoxyimino)propyl)-5-hydroxy-2',4',6'-trimethyl-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one
CID 135474890
5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135998889
2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 135741327
2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 54546894
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 136090795
2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(3-fluoro-2,4,6-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 136478856
2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(3-fluoro-2,4,5-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 141553365
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(5-fluoro-2,3,4-trimethylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 173408242
3-Mesityl-4,5-dihydroisoxazole
CID 902257
Methyl 3-mesityl-4,5-dihydro-4-isoxazolecarboxylate
CID 11345625
Methyl 3-mesityl-4,5-dihydro-5-isoxazolecarboxylate
CID 14816459

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone?
The IUPAC name of 1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone (CID 14642171) is 1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone is CC(=O)C1CON=C1c1c(C)cc(C)cc1C.
What is the InChIKey of 1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone?
The InChIKey is JDDJZTSRSRQIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-8-5-9(2)13(10(3)6-8)14-12(11(4)16)7-17-15-14/h5-6,12H,7H2,1-4H3.
What are the key properties of 1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone?
1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone has a molecular weight of 231.29 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]ethanone is sourced from PubChem (CID 14642171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).