ethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate

C13H13NO3 — CID 776511

IUPACethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2C)no1
InChIInChI=1S/C13H13NO3/c1-3-16-13(15)12-8-11(14-17-12)10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3
InChIKeyQLSFKTQHGBRXSI-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.83
Rot. Bonds3

About ethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate

ethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate (PubChem CID 776511) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate
PubChem CID776511
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2C)no1
InChIInChI=1S/C13H13NO3/c1-3-16-13(15)12-8-11(14-17-12)10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3
InChIKeyQLSFKTQHGBRXSI-UHFFFAOYSA-N
XLogP2.83
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-phenyl-1,2-oxazole-3-carboxylate
CID 905953
3-Phenylisoxazole-5-carboxylic Acid
CID 737474
2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate
CID 569192
Methyl 3-Amino-5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)benzoate
CID 90375740
5-[(4-Fluorophenoxy)methyl]-3-phenyl-1,2-oxazole
CID 1480817
Ethyl 3-(2,6-dichlorophenyl)isoxazole-5-carboxylate
CID 2726479
Ethyl 5-(3-nitrophenyl)isoxazole-3-carboxylate
CID 4355579
AA-516/31408054
CID 821958
Dimethyl 3-phenyl-4,5-isoxazoledicarboxylate
CID 608690
Methyl 3-(4-bromophenyl)-1,2-oxazole-5-carboxylate
CID 776529
Methyl 3-(3-bromophenyl)-1,2-oxazole-5-carboxylate
CID 776530
(3-Benzyl-1,2-oxazol-5-yl)methanol
CID 10487884

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate (CID 776511) is ethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2C)no1.
What is the InChIKey of ethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate?
The InChIKey is QLSFKTQHGBRXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-16-13(15)12-8-11(14-17-12)10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate?
ethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylphenyl)-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 776511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).