1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone

C21H21NO2 — CID 58428317

IUPAC1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone
SMILESCCCCc1ccc(-c2cc(-c3ccc(C(C)=O)cc3)no2)cc1
InChIInChI=1S/C21H21NO2/c1-3-4-5-16-6-8-19(9-7-16)21-14-20(22-24-21)18-12-10-17(11-13-18)15(2)23/h6-14H,3-5H2,1-2H3
InChIKeyYODJOQZUOIVICO-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.55
Rot. Bonds6

About 1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone

1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone (PubChem CID 58428317) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone
PubChem CID58428317
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone
SMILESCCCCc1ccc(-c2cc(-c3ccc(C(C)=O)cc3)no2)cc1
InChIInChI=1S/C21H21NO2/c1-3-4-5-16-6-8-19(9-7-16)21-14-20(22-24-21)18-12-10-17(11-13-18)15(2)23/h6-14H,3-5H2,1-2H3
InChIKeyYODJOQZUOIVICO-UHFFFAOYSA-N
XLogP5.55
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-[4-(2-phenylethyl)phenyl]-1,2-oxazol-3-yl]benzoic acid
CID 58428394
methyl 5-(4-butylphenyl)-1,2-oxazole-3-carboxylate
CID 154791681
5-(4-butylphenyl)-3-methyl-1,2-oxazole
CID 169499000
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
4-[5-(4-ethylphenyl)-1,2-oxazol-3-yl]phenol
CID 137045534
phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
CID 121382191
1-[3-(4-butylphenyl)phenyl]ethanone
CID 11334246
1-[4-(2,5-dibutyl-3-hydroxyphenyl)phenyl]ethanone
CID 67951263
1-(4-hydroxyphenyl)ethanone;4-pentylphenol
CID 70426923
methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate
CID 159441639
methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 158232322
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone (CID 58428317) is 1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone is CCCCc1ccc(-c2cc(-c3ccc(C(C)=O)cc3)no2)cc1.
What is the InChIKey of 1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone?
The InChIKey is YODJOQZUOIVICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-3-4-5-16-6-8-19(9-7-16)21-14-20(22-24-21)18-12-10-17(11-13-18)15(2)23/h6-14H,3-5H2,1-2H3.
What are the key properties of 1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone?
1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone has a molecular weight of 319.40 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-butylphenyl)-1,2-oxazol-3-yl]phenyl]ethanone is sourced from PubChem (CID 58428317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).