[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate

C18H19F3O5 — CID 25053397

IUPAC[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(CO)C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C18H19F3O5/c1-11(2)15(23)25-10-17(9-22)8-13(16(24)26-17)7-12-3-5-14(6-4-12)18(19,20)21/h3-7,11,22H,8-10H2,1-2H3/b13-7+
InChIKeyVRFOZSNKUVGHRO-NTUHNPAUSA-N
MW372.34 g/mol
LogP2.97
Rot. Bonds5

About [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate

[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 25053397) has the molecular formula C18H19F3O5 and a molecular weight of 372.34 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID25053397
Molecular FormulaC18H19F3O5
Molecular Weight372.34 g/mol
Exact Mass372.12
IUPAC Name[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(CO)C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIInChI=1S/C18H19F3O5/c1-11(2)15(23)25-10-17(9-22)8-13(16(24)26-17)7-12-3-5-14(6-4-12)18(19,20)21/h3-7,11,22H,8-10H2,1-2H3/b13-7+
InChIKeyVRFOZSNKUVGHRO-NTUHNPAUSA-N
XLogP2.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.97
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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Related Compounds

[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561621
[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 3,5,5-trimethylhexanoate
CID 25053051
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
CID 44562162
[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 44562012
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561619
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561622
[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
CID 25052972
[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
CID 25053468
[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 25053332
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate
CID 44562068
[(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate
CID 25053648
[(4Z)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 2-propylpentanoate
CID 25053542

Frequently Asked Questions

What is the IUPAC name of [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate (CID 25053397) is [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1(CO)C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)O1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is VRFOZSNKUVGHRO-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H19F3O5/c1-11(2)15(23)25-10-17(9-22)8-13(16(24)26-17)7-12-3-5-14(6-4-12)18(19,20)21/h3-7,11,22H,8-10H2,1-2H3/b13-7+.
What are the key properties of [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate?
[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 372.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 25053397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).