2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone

C22H13F3N2O4 — CID 137189900

IUPAC2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone
SMILESO=C(c1cccc(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)c1)C(F)(F)F
InChIInChI=1S/C22H13F3N2O4/c23-22(24,25)19(29)15-2-1-3-18(12-15)30-17-10-6-13(7-11-17)20-26-21(31-27-20)14-4-8-16(28)9-5-14/h1-12,28H
InChIKeyGHWOEDBMIVAGGL-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.65
Rot. Bonds5

About 2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone

2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone (PubChem CID 137189900) has the molecular formula C22H13F3N2O4 and a molecular weight of 426.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone
PubChem CID137189900
Molecular FormulaC22H13F3N2O4
Molecular Weight426.35 g/mol
Exact Mass426.08
IUPAC Name2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone
SMILESO=C(c1cccc(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)c1)C(F)(F)F
InChIInChI=1S/C22H13F3N2O4/c23-22(24,25)19(29)15-2-1-3-18(12-15)30-17-10-6-13(7-11-17)20-26-21(31-27-20)14-4-8-16(28)9-5-14/h1-12,28H
InChIKeyGHWOEDBMIVAGGL-UHFFFAOYSA-N
XLogP5.65
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone (CID 137189900) is 2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone is O=C(c1cccc(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone?
The InChIKey is GHWOEDBMIVAGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N2O4/c23-22(24,25)19(29)15-2-1-3-18(12-15)30-17-10-6-13(7-11-17)20-26-21(31-27-20)14-4-8-16(28)9-5-14/h1-12,28H.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone?
2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone has a molecular weight of 426.35 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]ethanone is sourced from PubChem (CID 137189900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).