methyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate

C14H14ClNO3 — CID 23076346

IUPACmethyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc(-c2nc(CCl)c(C)o2)ccc1C
InChIInChI=1S/C14H14ClNO3/c1-8-4-5-10(6-11(8)14(17)18-3)13-16-12(7-15)9(2)19-13/h4-6H,7H2,1-3H3
InChIKeyRNYZGPZBAYQWMY-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.48
Rot. Bonds3

About methyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate

methyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate (PubChem CID 23076346) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is methyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate
PubChem CID23076346
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Namemethyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc(-c2nc(CCl)c(C)o2)ccc1C
InChIInChI=1S/C14H14ClNO3/c1-8-4-5-10(6-11(8)14(17)18-3)13-16-12(7-15)9(2)19-13/h4-6H,7H2,1-3H3
InChIKeyRNYZGPZBAYQWMY-UHFFFAOYSA-N
XLogP3.48
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 14479955
[4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate
CID 69217279
2-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-5-phenylbenzamide
CID 166367592
4-(chloromethyl)-2-(3-iodophenyl)-5-methyl-1,3-oxazole
CID 53404213
methyl 4-[4-[(2-methoxyethylamino)methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 20955289
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methylbenzoate
CID 16588766
4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylaniline
CID 82087527
methyl 5-[4-(hydroxymethyl)phenyl]-2-methylbenzoate
CID 172648616
lithium;methane;methyl 4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoate;4-(trifluoromethyl)benzenesulfinate
CID 161300365
2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110423975
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110611849
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-(4-methoxybutyl)acetamide
CID 110610249

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate?
The IUPAC name of methyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate (CID 23076346) is methyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate is COC(=O)c1cc(-c2nc(CCl)c(C)o2)ccc1C.
What is the InChIKey of methyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate?
The InChIKey is RNYZGPZBAYQWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-8-4-5-10(6-11(8)14(17)18-3)13-16-12(7-15)9(2)19-13/h4-6H,7H2,1-3H3.
What are the key properties of methyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate?
methyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate has a molecular weight of 279.72 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate is sourced from PubChem (CID 23076346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).