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

C13H12ClNO3 — CID 69217279

IUPAC[4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(CCl)c(C)o2)cc1
InChIInChI=1S/C13H12ClNO3/c1-8-12(7-14)15-13(17-8)10-3-5-11(6-4-10)18-9(2)16/h3-6H,7H2,1-2H3
InChIKeyLBFKZZOIKAANTO-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.31
Rot. Bonds3

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

[4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate (PubChem CID 69217279) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is [4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate
PubChem CID69217279
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name[4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(CCl)c(C)o2)cc1
InChIInChI=1S/C13H12ClNO3/c1-8-12(7-14)15-13(17-8)10-3-5-11(6-4-10)18-9(2)16/h3-6H,7H2,1-2H3
InChIKeyLBFKZZOIKAANTO-UHFFFAOYSA-N
XLogP3.31
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(chloromethyl)-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 14479955
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate
CID 16588848
4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylaniline
CID 82087527
[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 144750250
methyl 5-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]-2-methylbenzoate
CID 23076346
[4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 118041982
2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110423975
[2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]acetyl]azanide;rubidium(1+)
CID 145086248
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594
[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]methyl acetate
CID 174640185
2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101
2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110611766

Frequently Asked Questions

What is the IUPAC name of [4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate?
The IUPAC name of [4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate (CID 69217279) is [4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate?
The canonical SMILES for [4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2nc(CCl)c(C)o2)cc1.
What is the InChIKey of [4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate?
The InChIKey is LBFKZZOIKAANTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-8-12(7-14)15-13(17-8)10-3-5-11(6-4-10)18-9(2)16/h3-6H,7H2,1-2H3.
What are the key properties of [4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate?
[4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate has a molecular weight of 265.70 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate is sourced from PubChem (CID 69217279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).