methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate

C13H13NO3 — CID 101483431

IUPACmethyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
SMILESCOC(=O)c1cccc(-c2c(C)noc2C)c1
InChIInChI=1S/C13H13NO3/c1-8-12(9(2)17-14-8)10-5-4-6-11(7-10)13(15)16-3/h4-7H,1-3H3
InChIKeyPVADSZLPKGGLAC-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.75
Rot. Bonds2

About methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate

methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate (PubChem CID 101483431) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
PubChem CID101483431
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
SMILESCOC(=O)c1cccc(-c2c(C)noc2C)c1
InChIInChI=1S/C13H13NO3/c1-8-12(9(2)17-14-8)10-5-4-6-11(7-10)13(15)16-3/h4-7H,1-3H3
InChIKeyPVADSZLPKGGLAC-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate?
The IUPAC name of methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate (CID 101483431) is methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate.
What is the SMILES notation for methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate?
The canonical SMILES for methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate is COC(=O)c1cccc(-c2c(C)noc2C)c1.
What is the InChIKey of methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate?
The InChIKey is PVADSZLPKGGLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-12(9(2)17-14-8)10-5-4-6-11(7-10)13(15)16-3/h4-7H,1-3H3.
What are the key properties of methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate?
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate 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 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate is sourced from PubChem (CID 101483431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).