3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid

C22H19F4NO4 — CID 127045658

IUPAC3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F4NO4/c1-12-21(13(2)31-27-12)16-7-14(8-17(9-16)22(24,25)26)11-30-18-5-3-15(19(23)10-18)4-6-20(28)29/h3,5,7-10H,4,6,11H2,1-2H3,(H,28,29)
InChIKeyPVOVBFSDQCELDT-UHFFFAOYSA-N
MW437.39 g/mol
LogP5.71
Rot. Bonds7

About 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid

3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 127045658) has the molecular formula C22H19F4NO4 and a molecular weight of 437.39 g/mol. Its IUPAC name is 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID127045658
Molecular FormulaC22H19F4NO4
Molecular Weight437.39 g/mol
Exact Mass437.13
IUPAC Name3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F4NO4/c1-12-21(13(2)31-27-12)16-7-14(8-17(9-16)22(24,25)26)11-30-18-5-3-15(19(23)10-18)4-6-20(28)29/h3,5,7-10H,4,6,11H2,1-2H3,(H,28,29)
InChIKeyPVOVBFSDQCELDT-UHFFFAOYSA-N
XLogP5.71
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 127045658) is 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid is Cc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is PVOVBFSDQCELDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO4/c1-12-21(13(2)31-27-12)16-7-14(8-17(9-16)22(24,25)26)11-30-18-5-3-15(19(23)10-18)4-6-20(28)29/h3,5,7-10H,4,6,11H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 437.39 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 127045658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).