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

C21H26ClFO5 — CID 25053648

IUPAC[(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)c(F)c2)C(=O)O1
InChIInChI=1S/C21H26ClFO5/c1-3-5-6-15(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+
InChIKeyZNLUECRWFKKEBI-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-ethylhexanoate

[(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate (PubChem CID 25053648) 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-ethylhexanoate.

Molecular Properties

Compound Name[(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate
PubChem CID25053648
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-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)c(F)c2)C(=O)O1
InChIInChI=1S/C21H26ClFO5/c1-3-5-6-15(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+
InChIKeyZNLUECRWFKKEBI-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'}

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Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate?
The IUPAC name of [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate (CID 25053648) is [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate.
What is the SMILES notation for [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate?
The canonical SMILES for [(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate is CCCCC(CC)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-ethylhexanoate?
The InChIKey is ZNLUECRWFKKEBI-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H26ClFO5/c1-3-5-6-15(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-ethylhexanoate?
[(4E)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate 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-ethylhexanoate is sourced from PubChem (CID 25053648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).