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

C14H11ClF3NO3 — CID 46941684

IUPACmethyl 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate
SMILESCOC(=O)CCc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)co1
InChIInChI=1S/C14H11ClF3NO3/c1-21-13(20)5-4-12-19-11(7-22-12)8-2-3-10(15)9(6-8)14(16,17)18/h2-3,6-7H,4-5H2,1H3
InChIKeyQQMXVPHTDQOYAS-UHFFFAOYSA-N
MW333.69 g/mol
LogP4.12
Rot. Bonds4

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

methyl 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate (PubChem CID 46941684) has the molecular formula C14H11ClF3NO3 and a molecular weight of 333.69 g/mol. Its IUPAC name is methyl 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate
PubChem CID46941684
Molecular FormulaC14H11ClF3NO3
Molecular Weight333.69 g/mol
Exact Mass333.04
IUPAC Namemethyl 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate
SMILESCOC(=O)CCc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)co1
InChIInChI=1S/C14H11ClF3NO3/c1-21-13(20)5-4-12-19-11(7-22-12)8-2-3-10(15)9(6-8)14(16,17)18/h2-3,6-7H,4-5H2,1H3
InChIKeyQQMXVPHTDQOYAS-UHFFFAOYSA-N
XLogP4.12
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.69
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate (CID 46941684) is methyl 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate is COC(=O)CCc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)co1.
What is the InChIKey of methyl 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate?
The InChIKey is QQMXVPHTDQOYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO3/c1-21-13(20)5-4-12-19-11(7-22-12)8-2-3-10(15)9(6-8)14(16,17)18/h2-3,6-7H,4-5H2,1H3.
What are the key properties of methyl 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate?
methyl 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate has a molecular weight of 333.69 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 46941684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).