3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

C23H22F3NO4 — CID 54769319

IUPAC3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCCc1cc(OCCc2coc(-c3ccc(C(F)(F)F)cc3)n2)ccc1CCC(=O)O
InChIInChI=1S/C23H22F3NO4/c1-2-15-13-20(9-5-16(15)6-10-21(28)29)30-12-11-19-14-31-22(27-19)17-3-7-18(8-4-17)23(24,25)26/h3-5,7-9,13-14H,2,6,10-12H2,1H3,(H,28,29)
InChIKeyZSXWRVAUDGQQFR-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.56
Rot. Bonds9

About 3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 54769319) has the molecular formula C23H22F3NO4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
PubChem CID54769319
Molecular FormulaC23H22F3NO4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCCc1cc(OCCc2coc(-c3ccc(C(F)(F)F)cc3)n2)ccc1CCC(=O)O
InChIInChI=1S/C23H22F3NO4/c1-2-15-13-20(9-5-16(15)6-10-21(28)29)30-12-11-19-14-31-22(27-19)17-3-7-18(8-4-17)23(24,25)26/h3-5,7-9,13-14H,2,6,10-12H2,1H3,(H,28,29)
InChIKeyZSXWRVAUDGQQFR-UHFFFAOYSA-N
XLogP5.56
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 54769319) is 3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is CCc1cc(OCCc2coc(-c3ccc(C(F)(F)F)cc3)n2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is ZSXWRVAUDGQQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4/c1-2-15-13-20(9-5-16(15)6-10-21(28)29)30-12-11-19-14-31-22(27-19)17-3-7-18(8-4-17)23(24,25)26/h3-5,7-9,13-14H,2,6,10-12H2,1H3,(H,28,29).
What are the key properties of 3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 433.43 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 54769319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).