1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone

C13H15NO2 — CID 539950

IUPAC1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone
SMILESCC(=O)C1C(c2ccccc2)=NOC1(C)C
InChIInChI=1S/C13H15NO2/c1-9(15)11-12(14-16-13(11,2)3)10-7-5-4-6-8-10/h4-8,11H,1-3H3
InChIKeySVAYUVVOLRGJPN-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.40
Rot. Bonds2

About 1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone

1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone (PubChem CID 539950) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone
PubChem CID539950
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone
SMILESCC(=O)C1C(c2ccccc2)=NOC1(C)C
InChIInChI=1S/C13H15NO2/c1-9(15)11-12(14-16-13(11,2)3)10-7-5-4-6-8-10/h4-8,11H,1-3H3
InChIKeySVAYUVVOLRGJPN-UHFFFAOYSA-N
XLogP2.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Zenuzolac
CID 10798271
3-Phenyl-5-isoxazolone
CID 70641
3-Phenyl-4,4-dimethyl-isoxazol-5(4H)-one
CID 583156
4(5H)-Isoxazolone, 5,5-dimethyl-3-phenyl-
CID 786761
3,4-diphenyl-5(4H)-isoxazolone
CID 12486396
5(4H)-isoxazolone, 4-methyl-3-phenyl-
CID 576161
3-(4-Methylphenyl)-5(4H)-isoxazolone
CID 600231
5,5-dimethyl-3-phenyl-4H-1,2-oxazole
CID 101843022
3-Methyl-1,2-dioxo-5-phenyl-4H-1lambda~5~,2lambda~5~-pyrazol-4-one
CID 308112
4-Fluoro-4-methyl-3-phenyl-1,2-oxazol-5-one
CID 176438625
4-Fluoro-3-phenyl-4-prop-2-enyl-1,2-oxazol-5-one
CID 176438632
(4R)-4-fluoro-4-methyl-3-phenyl-1,2-oxazol-5-one
CID 176438812

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone?
The IUPAC name of 1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone (CID 539950) is 1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone?
The canonical SMILES for 1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone is CC(=O)C1C(c2ccccc2)=NOC1(C)C.
What is the InChIKey of 1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone?
The InChIKey is SVAYUVVOLRGJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9(15)11-12(14-16-13(11,2)3)10-7-5-4-6-8-10/h4-8,11H,1-3H3.
What are the key properties of 1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone?
1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone has a molecular weight of 217.27 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-3-phenyl-4H-1,2-oxazol-4-yl)ethanone is sourced from PubChem (CID 539950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).