3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid

C18H14F3NO4 — CID 142055804

IUPAC3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1
InChIInChI=1S/C18H14F3NO4/c19-18(20,21)13-5-1-12(2-6-13)10-22-17(25)14-9-11(4-8-16(23)24)3-7-15(14)26-22/h1-3,5-7,9H,4,8,10H2,(H,23,24)
InChIKeyTVXRBOCUVZLWPQ-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.68
Rot. Bonds5

About 3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid

3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid (PubChem CID 142055804) has the molecular formula C18H14F3NO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is 3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid
PubChem CID142055804
Molecular FormulaC18H14F3NO4
Molecular Weight365.31 g/mol
Exact Mass365.09
IUPAC Name3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1
InChIInChI=1S/C18H14F3NO4/c19-18(20,21)13-5-1-12(2-6-13)10-22-17(25)14-9-11(4-8-16(23)24)3-7-15(14)26-22/h1-3,5-7,9H,4,8,10H2,(H,23,24)
InChIKeyTVXRBOCUVZLWPQ-UHFFFAOYSA-N
XLogP3.68
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid (CID 142055804) is 3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid is O=C(O)CCc1ccc2on(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1.
What is the InChIKey of 3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid?
The InChIKey is TVXRBOCUVZLWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO4/c19-18(20,21)13-5-1-12(2-6-13)10-22-17(25)14-9-11(4-8-16(23)24)3-7-15(14)26-22/h1-3,5-7,9H,4,8,10H2,(H,23,24).
What are the key properties of 3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid?
3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid has a molecular weight of 365.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid is sourced from PubChem (CID 142055804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).