[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate

C21H17F3O5 — CID 44561759

IUPAC[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
SMILESO=C1OC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)C/C1=C/c1ccccc1
InChIInChI=1S/C21H17F3O5/c22-21(23,24)17-8-6-15(7-9-17)18(26)28-13-20(12-25)11-16(19(27)29-20)10-14-4-2-1-3-5-14/h1-10,25H,11-13H2/b16-10-
InChIKeyUSJXJTVCJXEYAW-YBEGLDIGSA-N
MW406.36 g/mol
LogP3.62
Rot. Bonds5

About [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate

[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate (PubChem CID 44561759) has the molecular formula C21H17F3O5 and a molecular weight of 406.36 g/mol. Its IUPAC name is [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
PubChem CID44561759
Molecular FormulaC21H17F3O5
Molecular Weight406.36 g/mol
Exact Mass406.10
IUPAC Name[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
SMILESO=C1OC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)C/C1=C/c1ccccc1
InChIInChI=1S/C21H17F3O5/c22-21(23,24)17-8-6-15(7-9-17)18(26)28-13-20(12-25)11-16(19(27)29-20)10-14-4-2-1-3-5-14/h1-10,25H,11-13H2/b16-10-
InChIKeyUSJXJTVCJXEYAW-YBEGLDIGSA-N
XLogP3.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The IUPAC name of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate (CID 44561759) is [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate is O=C1OC(CO)(COC(=O)c2ccc(C(F)(F)F)cc2)C/C1=C/c1ccccc1.
What is the InChIKey of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
The InChIKey is USJXJTVCJXEYAW-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H17F3O5/c22-21(23,24)17-8-6-15(7-9-17)18(26)28-13-20(12-25)11-16(19(27)29-20)10-14-4-2-1-3-5-14/h1-10,25H,11-13H2/b16-10-.
What are the key properties of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate?
[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate has a molecular weight of 406.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 44561759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).