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

C27H22ClFO5 — CID 44562247

IUPAC[(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate
SMILESO=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(Cl)c(F)c1
InChIInChI=1S/C27H22ClFO5/c28-22-12-11-18(14-23(22)29)13-21-15-27(16-30,34-25(21)31)17-33-26(32)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,24,30H,15-17H2/b21-13-
InChIKeyWTOUPYGYBQKWHS-BKUYFWCQSA-N
MW480.92 g/mol
LogP4.92
Rot. Bonds7

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

[(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate (PubChem CID 44562247) has the molecular formula C27H22ClFO5 and a molecular weight of 480.92 g/mol. Its IUPAC name is [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate.

Molecular Properties

Compound Name[(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate
PubChem CID44562247
Molecular FormulaC27H22ClFO5
Molecular Weight480.92 g/mol
Exact Mass480.11
IUPAC Name[(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate
SMILESO=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(Cl)c(F)c1
InChIInChI=1S/C27H22ClFO5/c28-22-12-11-18(14-23(22)29)13-21-15-27(16-30,34-25(21)31)17-33-26(32)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,24,30H,15-17H2/b21-13-
InChIKeyWTOUPYGYBQKWHS-BKUYFWCQSA-N
XLogP4.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 54.92
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-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate?
The IUPAC name of [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate (CID 44562247) is [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate.
What is the SMILES notation for [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate?
The canonical SMILES for [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate is O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(Cl)c(F)c1.
What is the InChIKey of [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate?
The InChIKey is WTOUPYGYBQKWHS-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H22ClFO5/c28-22-12-11-18(14-23(22)29)13-21-15-27(16-30,34-25(21)31)17-33-26(32)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,24,30H,15-17H2/b21-13-.
What are the key properties of [(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate?
[(4Z)-4-[(4-chloro-3-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate has a molecular weight of 480.92 g/mol, XLogP of 4.92, 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 2,2-diphenylacetate is sourced from PubChem (CID 44562247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).