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

C21H19ClFNO4 — CID 127045657

IUPAC3-[4-[[3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1noc(C)c1-c1cc(Cl)cc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C21H19ClFNO4/c1-12-21(13(2)28-24-12)16-7-14(8-17(22)9-16)11-27-18-5-3-15(19(23)10-18)4-6-20(25)26/h3,5,7-10H,4,6,11H2,1-2H3,(H,25,26)
InChIKeyKXGRGXKWQUHYJG-UHFFFAOYSA-N
MW403.84 g/mol
LogP5.35
Rot. Bonds7

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

3-[4-[[3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 127045657) has the molecular formula C21H19ClFNO4 and a molecular weight of 403.84 g/mol. Its IUPAC name is 3-[4-[[3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID127045657
Molecular FormulaC21H19ClFNO4
Molecular Weight403.84 g/mol
Exact Mass403.10
IUPAC Name3-[4-[[3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1noc(C)c1-c1cc(Cl)cc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C21H19ClFNO4/c1-12-21(13(2)28-24-12)16-7-14(8-17(22)9-16)11-27-18-5-3-15(19(23)10-18)4-6-20(25)26/h3,5,7-10H,4,6,11H2,1-2H3,(H,25,26)
InChIKeyKXGRGXKWQUHYJG-UHFFFAOYSA-N
XLogP5.35
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.84
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 127045657) is 3-[4-[[3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid is Cc1noc(C)c1-c1cc(Cl)cc(COc2ccc(CCC(=O)O)c(F)c2)c1.
What is the InChIKey of 3-[4-[[3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is KXGRGXKWQUHYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO4/c1-12-21(13(2)28-24-12)16-7-14(8-17(22)9-16)11-27-18-5-3-15(19(23)10-18)4-6-20(25)26/h3,5,7-10H,4,6,11H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[[3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 403.84 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 127045657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).