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

C18H19F3O5 — CID 25053330

IUPAC[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1
InChIInChI=1S/C18H19F3O5/c1-11(2)15(23)25-10-17(9-22)8-13(16(24)26-17)7-12-5-3-4-6-14(12)18(19,20)21/h3-7,11,22H,8-10H2,1-2H3/b13-7-
InChIKeyJCLIKRXALDKJJT-QPEQYQDCSA-N
MW372.34 g/mol
LogP2.97
Rot. Bonds5

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

[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 25053330) has the molecular formula C18H19F3O5 and a molecular weight of 372.34 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID25053330
Molecular FormulaC18H19F3O5
Molecular Weight372.34 g/mol
Exact Mass372.12
IUPAC Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1
InChIInChI=1S/C18H19F3O5/c1-11(2)15(23)25-10-17(9-22)8-13(16(24)26-17)7-12-5-3-4-6-14(12)18(19,20)21/h3-7,11,22H,8-10H2,1-2H3/b13-7-
InChIKeyJCLIKRXALDKJJT-QPEQYQDCSA-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'}

Analyze [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate (CID 25053330) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is JCLIKRXALDKJJT-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H19F3O5/c1-11(2)15(23)25-10-17(9-22)8-13(16(24)26-17)7-12-5-3-4-6-14(12)18(19,20)21/h3-7,11,22H,8-10H2,1-2H3/b13-7-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate?
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(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 [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 25053330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).