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

C27H23BrO5 — CID 44562245

IUPAC[(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate
SMILESO=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(Br)cc1
InChIInChI=1S/C27H23BrO5/c28-23-13-11-19(12-14-23)15-22-16-27(17-29,33-25(22)30)18-32-26(31)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-15,24,29H,16-18H2/b22-15-
InChIKeyLLZBKXOZELRSNU-JCMHNJIXSA-N
MW507.38 g/mol
LogP4.89
Rot. Bonds7

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

[(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate (PubChem CID 44562245) has the molecular formula C27H23BrO5 and a molecular weight of 507.38 g/mol. Its IUPAC name is [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate.

Molecular Properties

Compound Name[(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate
PubChem CID44562245
Molecular FormulaC27H23BrO5
Molecular Weight507.38 g/mol
Exact Mass506.07
IUPAC Name[(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate
SMILESO=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(Br)cc1
InChIInChI=1S/C27H23BrO5/c28-23-13-11-19(12-14-23)15-22-16-27(17-29,33-25(22)30)18-32-26(31)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-15,24,29H,16-18H2/b22-15-
InChIKeyLLZBKXOZELRSNU-JCMHNJIXSA-N
XLogP4.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 54.89
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-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate?
The IUPAC name of [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate (CID 44562245) is [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate.
What is the SMILES notation for [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate?
The canonical SMILES for [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate is O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(Br)cc1.
What is the InChIKey of [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate?
The InChIKey is LLZBKXOZELRSNU-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H23BrO5/c28-23-13-11-19(12-14-23)15-22-16-27(17-29,33-25(22)30)18-32-26(31)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-15,24,29H,16-18H2/b22-15-.
What are the key properties of [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate?
[(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate has a molecular weight of 507.38 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[(4-bromophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-diphenylacetate is sourced from PubChem (CID 44562245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).