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

C14H12F3NO4 — CID 23431800

IUPACmethyl 3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazol-5-yl]propanoate
SMILESCOC(=O)CCc1oc(=O)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO4/c1-21-11(19)7-6-10-12(18-13(20)22-10)8-2-4-9(5-3-8)14(15,16)17/h2-5H,6-7H2,1H3,(H,18,20)
InChIKeyVGKZLWWBTGMAPL-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.76
Rot. Bonds4

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

methyl 3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazol-5-yl]propanoate (PubChem CID 23431800) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is methyl 3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazol-5-yl]propanoate
PubChem CID23431800
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Namemethyl 3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazol-5-yl]propanoate
SMILESCOC(=O)CCc1oc(=O)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO4/c1-21-11(19)7-6-10-12(18-13(20)22-10)8-2-4-9(5-3-8)14(15,16)17/h2-5H,6-7H2,1H3,(H,18,20)
InChIKeyVGKZLWWBTGMAPL-UHFFFAOYSA-N
XLogP2.76
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazol-5-yl]propanoate (CID 23431800) is methyl 3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazol-5-yl]propanoate is COC(=O)CCc1oc(=O)[nH]c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazol-5-yl]propanoate?
The InChIKey is VGKZLWWBTGMAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-21-11(19)7-6-10-12(18-13(20)22-10)8-2-4-9(5-3-8)14(15,16)17/h2-5H,6-7H2,1H3,(H,18,20).
What are the key properties of methyl 3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazol-5-yl]propanoate?
methyl 3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazol-5-yl]propanoate has a molecular weight of 315.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-oxo-4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazol-5-yl]propanoate is sourced from PubChem (CID 23431800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).