[(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate

C17H19ClO5 — CID 44561806

IUPAC[(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C17H19ClO5/c1-11(2)15(20)22-10-17(9-19)8-13(16(21)23-17)7-12-3-5-14(18)6-4-12/h3-7,11,19H,8-10H2,1-2H3/b13-7-
InChIKeyINRNNNQSIBJAPZ-QPEQYQDCSA-N
MW338.79 g/mol
LogP2.60
Rot. Bonds5

About [(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate

[(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 44561806) has the molecular formula C17H19ClO5 and a molecular weight of 338.79 g/mol. Its IUPAC name is [(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate
PubChem CID44561806
Molecular FormulaC17H19ClO5
Molecular Weight338.79 g/mol
Exact Mass338.09
IUPAC Name[(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C17H19ClO5/c1-11(2)15(20)22-10-17(9-19)8-13(16(21)23-17)7-12-3-5-14(18)6-4-12/h3-7,11,19H,8-10H2,1-2H3/b13-7-
InChIKeyINRNNNQSIBJAPZ-QPEQYQDCSA-N
XLogP2.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate (CID 44561806) is [(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1(CO)C/C(=C/c2ccc(Cl)cc2)C(=O)O1.
What is the InChIKey of [(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is INRNNNQSIBJAPZ-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H19ClO5/c1-11(2)15(20)22-10-17(9-19)8-13(16(21)23-17)7-12-3-5-14(18)6-4-12/h3-7,11,19H,8-10H2,1-2H3/b13-7-.
What are the key properties of [(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate?
[(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 338.79 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 44561806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).