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

C23H22ClFO5 — CID 44562135

IUPAC[(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate
SMILESCCC(C(=O)OCC1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)c1ccccc1
InChIInChI=1S/C23H22ClFO5/c1-2-18(16-6-4-3-5-7-16)22(28)29-14-23(13-26)12-17(21(27)30-23)10-15-8-9-19(24)20(25)11-15/h3-11,18,26H,2,12-14H2,1H3/b17-10-
InChIKeyARELVAWNSSZOMT-YVLHZVERSA-N
MW432.88 g/mol
LogP4.28
Rot. Bonds7

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

[(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate (PubChem CID 44562135) has the molecular formula C23H22ClFO5 and a molecular weight of 432.88 g/mol. Its IUPAC name is [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate.

Molecular Properties

Compound Name[(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate
PubChem CID44562135
Molecular FormulaC23H22ClFO5
Molecular Weight432.88 g/mol
Exact Mass432.11
IUPAC Name[(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate
SMILESCCC(C(=O)OCC1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)c1ccccc1
InChIInChI=1S/C23H22ClFO5/c1-2-18(16-6-4-3-5-7-16)22(28)29-14-23(13-26)12-17(21(27)30-23)10-15-8-9-19(24)20(25)11-15/h3-11,18,26H,2,12-14H2,1H3/b17-10-
InChIKeyARELVAWNSSZOMT-YVLHZVERSA-N
XLogP4.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.28
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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Related Compounds

CID 25052849
CID 25052849
CID 25052850
CID 25052850
CID 25053197
CID 25053197
CID 25053198
CID 25053198
CID 25053527
CID 25053527
CID 25053589
CID 25053589
CID 25053594
CID 25053594
CID 25053645
CID 25053645
CID 25053648
CID 25053648
CID 25053649
CID 25053649
CID 44561768
CID 44561768
CID 44561806
CID 44561806

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate?
The IUPAC name of [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate (CID 44562135) is [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate.
What is the SMILES notation for [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate?
The canonical SMILES for [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate is CCC(C(=O)OCC1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)c1ccccc1.
What is the InChIKey of [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate?
The InChIKey is ARELVAWNSSZOMT-YVLHZVERSA-N. The full InChI is InChI=1S/C23H22ClFO5/c1-2-18(16-6-4-3-5-7-16)22(28)29-14-23(13-26)12-17(21(27)30-23)10-15-8-9-19(24)20(25)11-15/h3-11,18,26H,2,12-14H2,1H3/b17-10-.
What are the key properties of [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate?
[(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate has a molecular weight of 432.88 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate is sourced from PubChem (CID 44562135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).