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

C21H27FO5 — CID 25053525

IUPAC[(4E)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C21H27FO5/c1-3-5-16(6-4-2)19(24)26-14-21(13-23)12-17(20(25)27-21)11-15-7-9-18(22)10-8-15/h7-11,16,23H,3-6,12-14H2,1-2H3/b17-11+
InChIKeyJOCWHXZDPSIDDS-GZTJUZNOSA-N
MW378.44 g/mol
LogP3.65
Rot. Bonds9

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

[(4E)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate (PubChem CID 25053525) has the molecular formula C21H27FO5 and a molecular weight of 378.44 g/mol. Its IUPAC name is [(4E)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate.

Molecular Properties

Compound Name[(4E)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate
PubChem CID25053525
Molecular FormulaC21H27FO5
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name[(4E)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C21H27FO5/c1-3-5-16(6-4-2)19(24)26-14-21(13-23)12-17(20(25)27-21)11-15-7-9-18(22)10-8-15/h7-11,16,23H,3-6,12-14H2,1-2H3/b17-11+
InChIKeyJOCWHXZDPSIDDS-GZTJUZNOSA-N
XLogP3.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.65
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-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
The IUPAC name of [(4E)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate (CID 25053525) is [(4E)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate.
What is the SMILES notation for [(4E)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
The canonical SMILES for [(4E)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate is CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2ccc(F)cc2)C(=O)O1.
What is the InChIKey of [(4E)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
The InChIKey is JOCWHXZDPSIDDS-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H27FO5/c1-3-5-16(6-4-2)19(24)26-14-21(13-23)12-17(20(25)27-21)11-15-7-9-18(22)10-8-15/h7-11,16,23H,3-6,12-14H2,1-2H3/b17-11+.
What are the key properties of [(4E)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
[(4E)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate has a molecular weight of 378.44 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate is sourced from PubChem (CID 25053525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).