1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one

C15H16ClNO2 — CID 173416899

IUPAC1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one
SMILESCCCC(=O)c1c(-c2c(C)cccc2Cl)noc1C
InChIInChI=1S/C15H16ClNO2/c1-4-6-12(18)14-10(3)19-17-15(14)13-9(2)7-5-8-11(13)16/h5,7-8H,4,6H2,1-3H3
InChIKeyXPKLPTKRFIWOCJ-UHFFFAOYSA-N
MW277.75 g/mol
LogP4.59
Rot. Bonds4

About 1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one

1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one (PubChem CID 173416899) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one
PubChem CID173416899
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one
SMILESCCCC(=O)c1c(-c2c(C)cccc2Cl)noc1C
InChIInChI=1S/C15H16ClNO2/c1-4-6-12(18)14-10(3)19-17-15(14)13-9(2)7-5-8-11(13)16/h5,7-8H,4,6H2,1-3H3
InChIKeyXPKLPTKRFIWOCJ-UHFFFAOYSA-N
XLogP4.59
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399
ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 142332307
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
3-(2,6-dichlorophenyl)-5-methyl-N-pentan-2-yl-1,2-oxazole-4-carboxamide
CID 2886297
3-(2,6-dichlorophenyl)-N-hexyl-5-methyl-1,2-oxazole-4-carboxamide
CID 3360708
N-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 714929
1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one
CID 173416819
[[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate
CID 2781697
N-(1-aminohexan-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119665884
3-(2,6-dichlorophenyl)-N-heptan-2-yl-5-methyl-1,2-oxazole-4-carboxamide
CID 4618388
3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 90352685
N-[(2-chloro-6-fluorophenyl)methyl]-3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 118753306

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one?
The IUPAC name of 1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one (CID 173416899) is 1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one.
What is the SMILES notation for 1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one?
The canonical SMILES for 1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one is CCCC(=O)c1c(-c2c(C)cccc2Cl)noc1C.
What is the InChIKey of 1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one?
The InChIKey is XPKLPTKRFIWOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-4-6-12(18)14-10(3)19-17-15(14)13-9(2)7-5-8-11(13)16/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one?
1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one has a molecular weight of 277.75 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one is sourced from PubChem (CID 173416899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).