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

C24H23F3O5 — CID 44562068

IUPAC[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate
SMILESCCC(C(=O)OCC1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1)c1ccccc1
InChIInChI=1S/C24H23F3O5/c1-2-19(16-8-4-3-5-9-16)22(30)31-15-23(14-28)13-18(21(29)32-23)12-17-10-6-7-11-20(17)24(25,26)27/h3-12,19,28H,2,13-15H2,1H3/b18-12-
InChIKeyGVSHSWWQUQOCMJ-PDGQHHTCSA-N
MW448.44 g/mol
LogP4.50
Rot. Bonds7

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

[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate (PubChem CID 44562068) has the molecular formula C24H23F3O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate
PubChem CID44562068
Molecular FormulaC24H23F3O5
Molecular Weight448.44 g/mol
Exact Mass448.15
IUPAC Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate
SMILESCCC(C(=O)OCC1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1)c1ccccc1
InChIInChI=1S/C24H23F3O5/c1-2-19(16-8-4-3-5-9-16)22(30)31-15-23(14-28)13-18(21(29)32-23)12-17-10-6-7-11-20(17)24(25,26)27/h3-12,19,28H,2,13-15H2,1H3/b18-12-
InChIKeyGVSHSWWQUQOCMJ-PDGQHHTCSA-N
XLogP4.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.50
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-phenylbutanoate 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-phenylbutanoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate (CID 44562068) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate is CCC(C(=O)OCC1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1)c1ccccc1.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate?
The InChIKey is GVSHSWWQUQOCMJ-PDGQHHTCSA-N. The full InChI is InChI=1S/C24H23F3O5/c1-2-19(16-8-4-3-5-9-16)22(30)31-15-23(14-28)13-18(21(29)32-23)12-17-10-6-7-11-20(17)24(25,26)27/h3-12,19,28H,2,13-15H2,1H3/b18-12-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate?
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate has a molecular weight of 448.44 g/mol, XLogP of 4.50, 7 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-phenylbutanoate is sourced from PubChem (CID 44562068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).