3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one

C25H19F3N2O3 — CID 136654661

IUPAC3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(Cc2cccc(-c3cccc(OCC=Cc4ccc(C(F)(F)F)cc4)c3)c2)no1
InChIInChI=1S/C25H19F3N2O3/c26-25(27,28)21-11-9-17(10-12-21)5-3-13-32-22-8-2-7-20(16-22)19-6-1-4-18(14-19)15-23-29-24(31)33-30-23/h1-12,14,16H,13,15H2,(H,29,30,31)
InChIKeyHBDDRALOFXJUHC-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.73
Rot. Bonds7

About 3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one

3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136654661) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136654661
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(Cc2cccc(-c3cccc(OCC=Cc4ccc(C(F)(F)F)cc4)c3)c2)no1
InChIInChI=1S/C25H19F3N2O3/c26-25(27,28)21-11-9-17(10-12-21)5-3-13-32-22-8-2-7-20(16-22)19-6-1-4-18(14-19)15-23-29-24(31)33-30-23/h1-12,14,16H,13,15H2,(H,29,30,31)
InChIKeyHBDDRALOFXJUHC-UHFFFAOYSA-N
XLogP5.73
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 136654661) is 3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(Cc2cccc(-c3cccc(OCC=Cc4ccc(C(F)(F)F)cc4)c3)c2)no1.
What is the InChIKey of 3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HBDDRALOFXJUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c26-25(27,28)21-11-9-17(10-12-21)5-3-13-32-22-8-2-7-20(16-22)19-6-1-4-18(14-19)15-23-29-24(31)33-30-23/h1-12,14,16H,13,15H2,(H,29,30,31).
What are the key properties of 3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 452.43 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136654661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).