[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate

C24H28N2O5 — CID 25053465

IUPAC[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1
InChIInChI=1S/C24H28N2O5/c1-25(2)20-9-5-17(6-10-20)13-19-14-24(15-27,31-23(19)29)16-30-22(28)18-7-11-21(12-8-18)26(3)4/h5-13,27H,14-16H2,1-4H3/b19-13+
InChIKeyFPXKHLLFINPQDM-CPNJWEJPSA-N
MW424.50 g/mol
LogP2.74
Rot. Bonds7

About [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate

[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate (PubChem CID 25053465) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate
PubChem CID25053465
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1
InChIInChI=1S/C24H28N2O5/c1-25(2)20-9-5-17(6-10-20)13-19-14-24(15-27,31-23(19)29)16-30-22(28)18-7-11-21(12-8-18)26(3)4/h5-13,27H,14-16H2,1-4H3/b19-13+
InChIKeyFPXKHLLFINPQDM-CPNJWEJPSA-N
XLogP2.74
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate 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 [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The IUPAC name of [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate (CID 25053465) is [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate.
What is the SMILES notation for [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The canonical SMILES for [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate is CN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1.
What is the InChIKey of [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The InChIKey is FPXKHLLFINPQDM-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-25(2)20-9-5-17(6-10-20)13-19-14-24(15-27,31-23(19)29)16-30-22(28)18-7-11-21(12-8-18)26(3)4/h5-13,27H,14-16H2,1-4H3/b19-13+.
What are the key properties of [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate has a molecular weight of 424.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 25053465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).