[(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate

C21H26ClFO5 — CID 25053527

IUPAC[(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)c(F)c2)C(=O)O1
InChIInChI=1S/C21H26ClFO5/c1-3-5-15(6-4-2)19(25)27-13-21(12-24)11-16(20(26)28-21)9-14-7-8-17(22)18(23)10-14/h7-10,15,24H,3-6,11-13H2,1-2H3/b16-9+
InChIKeyGERVHRTVNLFBRJ-CXUHLZMHSA-N
MW412.89 g/mol
LogP4.30
Rot. Bonds9

About [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate

[(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate (PubChem CID 25053527) has the molecular formula C21H26ClFO5 and a molecular weight of 412.89 g/mol. Its IUPAC name is [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate.

Molecular Properties

Compound Name[(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate
PubChem CID25053527
Molecular FormulaC21H26ClFO5
Molecular Weight412.89 g/mol
Exact Mass412.15
IUPAC Name[(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)c(F)c2)C(=O)O1
InChIInChI=1S/C21H26ClFO5/c1-3-5-15(6-4-2)19(25)27-13-21(12-24)11-16(20(26)28-21)9-14-7-8-17(22)18(23)10-14/h7-10,15,24H,3-6,11-13H2,1-2H3/b16-9+
InChIKeyGERVHRTVNLFBRJ-CXUHLZMHSA-N
XLogP4.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate 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 [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
The IUPAC name of [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate (CID 25053527) is [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate.
What is the SMILES notation for [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
The canonical SMILES for [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate is CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)c(F)c2)C(=O)O1.
What is the InChIKey of [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
The InChIKey is GERVHRTVNLFBRJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H26ClFO5/c1-3-5-15(6-4-2)19(25)27-13-21(12-24)11-16(20(26)28-21)9-14-7-8-17(22)18(23)10-14/h7-10,15,24H,3-6,11-13H2,1-2H3/b16-9+.
What are the key properties of [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
[(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate has a molecular weight of 412.89 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate is sourced from PubChem (CID 25053527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).