methyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate

C15H11F3N2O3 — CID 66751307

IUPACmethyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate
SMILESCOC(=O)CCc1nc(-c2cc(C#N)cc(C(F)(F)F)c2)co1
InChIInChI=1S/C15H11F3N2O3/c1-22-14(21)3-2-13-20-12(8-23-13)10-4-9(7-19)5-11(6-10)15(16,17)18/h4-6,8H,2-3H2,1H3
InChIKeyCTKCALDINGJKED-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.34
Rot. Bonds4

About methyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate

methyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate (PubChem CID 66751307) has the molecular formula C15H11F3N2O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is methyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate
PubChem CID66751307
Molecular FormulaC15H11F3N2O3
Molecular Weight324.26 g/mol
Exact Mass324.07
IUPAC Namemethyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate
SMILESCOC(=O)CCc1nc(-c2cc(C#N)cc(C(F)(F)F)c2)co1
InChIInChI=1S/C15H11F3N2O3/c1-22-14(21)3-2-13-20-12(8-23-13)10-4-9(7-19)5-11(6-10)15(16,17)18/h4-6,8H,2-3H2,1H3
InChIKeyCTKCALDINGJKED-UHFFFAOYSA-N
XLogP3.34
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate (CID 66751307) is methyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate is COC(=O)CCc1nc(-c2cc(C#N)cc(C(F)(F)F)c2)co1.
What is the InChIKey of methyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate?
The InChIKey is CTKCALDINGJKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3/c1-22-14(21)3-2-13-20-12(8-23-13)10-4-9(7-19)5-11(6-10)15(16,17)18/h4-6,8H,2-3H2,1H3.
What are the key properties of methyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate?
methyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate has a molecular weight of 324.26 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-cyano-5-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 66751307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).