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

C24H19F3N2O3S — CID 69496285

IUPAC4-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
SMILESO=S1N=C(Cc2cccc(-c3cccc(OCC=Cc4ccc(C(F)(F)F)cc4)c3)c2)NO1
InChIInChI=1S/C24H19F3N2O3S/c25-24(26,27)21-11-9-17(10-12-21)5-3-13-31-22-8-2-7-20(16-22)19-6-1-4-18(14-19)15-23-28-32-33(30)29-23/h1-12,14,16H,13,15H2,(H,28,29)
InChIKeyFOUIKEDWASLHLF-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.52
Rot. Bonds7

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

4-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide (PubChem CID 69496285) has the molecular formula C24H19F3N2O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is 4-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide.

Molecular Properties

Compound Name4-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
PubChem CID69496285
Molecular FormulaC24H19F3N2O3S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name4-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide
SMILESO=S1N=C(Cc2cccc(-c3cccc(OCC=Cc4ccc(C(F)(F)F)cc4)c3)c2)NO1
InChIInChI=1S/C24H19F3N2O3S/c25-24(26,27)21-11-9-17(10-12-21)5-3-13-31-22-8-2-7-20(16-22)19-6-1-4-18(14-19)15-23-28-32-33(30)29-23/h1-12,14,16H,13,15H2,(H,28,29)
InChIKeyFOUIKEDWASLHLF-UHFFFAOYSA-N
XLogP5.52
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The IUPAC name of 4-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide (CID 69496285) is 4-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide.
What is the SMILES notation for 4-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The canonical SMILES for 4-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide is O=S1N=C(Cc2cccc(-c3cccc(OCC=Cc4ccc(C(F)(F)F)cc4)c3)c2)NO1.
What is the InChIKey of 4-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
The InChIKey is FOUIKEDWASLHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3S/c25-24(26,27)21-11-9-17(10-12-21)5-3-13-31-22-8-2-7-20(16-22)19-6-1-4-18(14-19)15-23-28-32-33(30)29-23/h1-12,14,16H,13,15H2,(H,28,29).
What are the key properties of 4-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide?
4-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide has a molecular weight of 472.49 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]methyl]-5H-1,2,3,5-oxathiadiazole 2-oxide is sourced from PubChem (CID 69496285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).