3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one

C19H18N2O3 — CID 163000587

IUPAC3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one
SMILESCC(C)C(=O)COc1ccc(-c2cnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C19H18N2O3/c1-13(2)17(22)12-23-16-7-5-14(6-8-16)18-11-21-19(24-18)15-4-3-9-20-10-15/h3-11,13H,12H2,1-2H3
InChIKeyTVFWTFSOPFWJND-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.01
Rot. Bonds6

About 3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one

3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one (PubChem CID 163000587) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one
PubChem CID163000587
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one
SMILESCC(C)C(=O)COc1ccc(-c2cnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C19H18N2O3/c1-13(2)17(22)12-23-16-7-5-14(6-8-16)18-11-21-19(24-18)15-4-3-9-20-10-15/h3-11,13H,12H2,1-2H3
InChIKeyTVFWTFSOPFWJND-UHFFFAOYSA-N
XLogP4.01
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-oxazole
CID 928446
butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one
CID 171081807
N,N-dimethyl-4-(2-pyridin-3-yl-1,3-oxazol-5-yl)aniline
CID 171976930
[4-(5-phenyl-1,3-oxazol-2-yl)phenyl] acetate
CID 24962592
[4-(2-phenyl-1,3-oxazol-5-yl)phenyl] acetate
CID 71501498
2-(4-methylphenoxy)-N-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 110318717
5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazole
CID 71026476
1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one
CID 135175624
5-(4-butoxyphenyl)-2-pyridin-4-yl-1,3-oxazole
CID 11779218
3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one
CID 157428636
2-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,3-oxazole
CID 58157224
2-(4-propoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole
CID 3169936

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one (CID 163000587) is 3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one is CC(C)C(=O)COc1ccc(-c2cnc(-c3cccnc3)o2)cc1.
What is the InChIKey of 3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one?
The InChIKey is TVFWTFSOPFWJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13(2)17(22)12-23-16-7-5-14(6-8-16)18-11-21-19(24-18)15-4-3-9-20-10-15/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one?
3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one has a molecular weight of 322.36 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one is sourced from PubChem (CID 163000587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).