methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate

C13H13NO3 — CID 154791625

IUPACmethyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cc(C)cc(C)c2)on1
InChIInChI=1S/C13H13NO3/c1-8-4-9(2)6-10(5-8)12-7-11(14-17-12)13(15)16-3/h4-7H,1-3H3
InChIKeyPSHHFKVHCCLXLY-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.75
Rot. Bonds2

About methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate

methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate (PubChem CID 154791625) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate
PubChem CID154791625
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cc(C)cc(C)c2)on1
InChIInChI=1S/C13H13NO3/c1-8-4-9(2)6-10(5-8)12-7-11(14-17-12)13(15)16-3/h4-7H,1-3H3
InChIKeyPSHHFKVHCCLXLY-UHFFFAOYSA-N
XLogP2.75
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate
CID 74891373
methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate
CID 82627852
methyl 5-(4-ethoxycarbonylphenyl)-1,2-oxazole-3-carboxylate
CID 86222844
methyl 5-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxylate
CID 154791548
methyl 5-pyrimidin-2-yl-1,2-oxazole-3-carboxylate
CID 154791640
methyl 5-(4-butylphenyl)-1,2-oxazole-3-carboxylate
CID 154791681
methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 154791532
methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 154791683
methyl 5-(2-bromophenyl)-1,2-oxazole-3-carboxylate
CID 57362719
ethane;methyl 5-pyridin-2-yl-1,2-oxazole-3-carboxylate
CID 178133998
methyl 5-(methoxymethyl)-1,2-oxazole-3-carboxylate
CID 13371025
ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
CID 13035537

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate (CID 154791625) is methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate is COC(=O)c1cc(-c2cc(C)cc(C)c2)on1.
What is the InChIKey of methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate?
The InChIKey is PSHHFKVHCCLXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-4-9(2)6-10(5-8)12-7-11(14-17-12)13(15)16-3/h4-7H,1-3H3.
What are the key properties of methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate?
methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-dimethylphenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 154791625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).