[(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate

C23H23FO5 — CID 44562107

IUPAC[(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate
SMILESCCC(C(=O)OCC1(CO)C/C(=C/c2ccc(F)cc2)C(=O)O1)c1ccccc1
InChIInChI=1S/C23H23FO5/c1-2-20(17-6-4-3-5-7-17)22(27)28-15-23(14-25)13-18(21(26)29-23)12-16-8-10-19(24)11-9-16/h3-12,20,25H,2,13-15H2,1H3/b18-12-
InChIKeyUDKRZRADQHUSKA-PDGQHHTCSA-N
MW398.43 g/mol
LogP3.62
Rot. Bonds7

About [(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate

[(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate (PubChem CID 44562107) has the molecular formula C23H23FO5 and a molecular weight of 398.43 g/mol. Its IUPAC name is [(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate.

Molecular Properties

Compound Name[(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate
PubChem CID44562107
Molecular FormulaC23H23FO5
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name[(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate
SMILESCCC(C(=O)OCC1(CO)C/C(=C/c2ccc(F)cc2)C(=O)O1)c1ccccc1
InChIInChI=1S/C23H23FO5/c1-2-20(17-6-4-3-5-7-17)22(27)28-15-23(14-25)13-18(21(26)29-23)12-16-8-10-19(24)11-9-16/h3-12,20,25H,2,13-15H2,1H3/b18-12-
InChIKeyUDKRZRADQHUSKA-PDGQHHTCSA-N
XLogP3.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.62
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 [(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate?
The IUPAC name of [(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate (CID 44562107) is [(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate.
What is the SMILES notation for [(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate?
The canonical SMILES for [(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate is CCC(C(=O)OCC1(CO)C/C(=C/c2ccc(F)cc2)C(=O)O1)c1ccccc1.
What is the InChIKey of [(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate?
The InChIKey is UDKRZRADQHUSKA-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H23FO5/c1-2-20(17-6-4-3-5-7-17)22(27)28-15-23(14-25)13-18(21(26)29-23)12-16-8-10-19(24)11-9-16/h3-12,20,25H,2,13-15H2,1H3/b18-12-.
What are the key properties of [(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate?
[(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate has a molecular weight of 398.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate is sourced from PubChem (CID 44562107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).