1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one

C13H13NO2 — CID 10130602

IUPAC1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one
SMILESCCCC(=O)c1cc(-c2ccccc2)no1
InChIInChI=1S/C13H13NO2/c1-2-6-12(15)13-9-11(14-16-13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3
InChIKeyDCEHUBFNABRDKB-UHFFFAOYSA-N
MW215.25 g/mol
LogP3.32
Rot. Bonds4

About 1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one

1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 10130602) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one
PubChem CID10130602
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one
SMILESCCCC(=O)c1cc(-c2ccccc2)no1
InChIInChI=1S/C13H13NO2/c1-2-6-12(15)13-9-11(14-16-13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3
InChIKeyDCEHUBFNABRDKB-UHFFFAOYSA-N
XLogP3.32
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-hydroxybutan-2-yl)-3-phenyl-1,2-oxazole-5-carboxamide
CID 43428096
N-(1-aminopropan-2-yl)-N-methyl-3-phenyl-1,2-oxazole-5-carboxamide;hydrochloride
CID 119584563
2-(4-octyl-1,3-thiazol-3-ium-3-yl)-1-(3-phenyl-1,2-oxazol-5-yl)ethanone bromide
CID 22671530
1-(2-phenyl-4-pyridinyl)butan-1-one
CID 44538893
3-phenyl-N-(2,4,4-trimethylpentan-2-yl)-1,2-oxazole-5-carboxamide
CID 55670941
3-(dimethylamino)-1-(3-phenyl-1,2-oxazol-5-yl)prop-2-en-1-one
CID 2745542
3-phenyl-N-piperidin-4-yl-N-propyl-1,2-oxazole-5-carboxamide
CID 119825777
1-(3-phenyl-1,2-oxazol-5-yl)ethenamine
CID 143747120
1-(3-phenyl-1,2-oxazol-5-yl)-2-piperidin-1-ylbutan-1-one
CID 174304762
4-methyl-2-[(3-phenyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 119188577
N-(5-hydroxypentyl)-N-methyl-3-phenyl-1,2-oxazole-5-carboxamide
CID 107202129
N-[(2-bromophenyl)methyl]-N-methyl-3-phenyl-1,2-oxazole-5-carboxamide
CID 46482012

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one?
The IUPAC name of 1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one (CID 10130602) is 1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one.
What is the SMILES notation for 1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one?
The canonical SMILES for 1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one is CCCC(=O)c1cc(-c2ccccc2)no1.
What is the InChIKey of 1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is DCEHUBFNABRDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-6-12(15)13-9-11(14-16-13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3.
What are the key properties of 1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one?
1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 215.25 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 10130602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).