3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one

C13H13NO3 — CID 84726388

IUPAC3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one
SMILESCC(=O)c1ccc(-c2c(C)c(=O)on2C)cc1
InChIInChI=1S/C13H13NO3/c1-8-12(14(3)17-13(8)16)11-6-4-10(5-7-11)9(2)15/h4-7H,1-3H3
InChIKeyQJDHPJLAZIQDGK-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.16
Rot. Bonds2

About 3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one

3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one (PubChem CID 84726388) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one
PubChem CID84726388
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one
SMILESCC(=O)c1ccc(-c2c(C)c(=O)on2C)cc1
InChIInChI=1S/C13H13NO3/c1-8-12(14(3)17-13(8)16)11-6-4-10(5-7-11)9(2)15/h4-7H,1-3H3
InChIKeyQJDHPJLAZIQDGK-UHFFFAOYSA-N
XLogP2.16
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxyphenyl)-2,4-dimethyl-1,2-oxazol-5-one
CID 84722008
2,4-dimethyl-3-phenyl-1,2-oxazol-5-one
CID 604974
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
1-[4-(5-methylfuran-2-yl)phenyl]ethanone
CID 5167325
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-(4-hydroxyphenyl)(211C)ethanone
CID 177408736
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone
CID 53415782
1-[4-(4-sulfanylphenyl)phenyl]ethanone
CID 12851397
1-[4-(3,5-dimethylphenyl)phenyl]ethanone
CID 11148810
1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone
CID 84668969
1-(4-hydroxyphenyl)ethanone;phosphane
CID 145192657
ethane;1-(4-phenylphenyl)ethanone
CID 123256888

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one?
The IUPAC name of 3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one (CID 84726388) is 3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one.
What is the SMILES notation for 3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one?
The canonical SMILES for 3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one is CC(=O)c1ccc(-c2c(C)c(=O)on2C)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one?
The InChIKey is QJDHPJLAZIQDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-12(14(3)17-13(8)16)11-6-4-10(5-7-11)9(2)15/h4-7H,1-3H3.
What are the key properties of 3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one?
3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one has a molecular weight of 231.25 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-2,4-dimethyl-1,2-oxazol-5-one is sourced from PubChem (CID 84726388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).