[(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate

C20H19NO6 — CID 25053782

IUPAC[(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1
InChIInChI=1S/C20H19NO6/c1-25-17-7-5-14(6-8-17)18(23)26-13-20(12-22)11-15(19(24)27-20)10-16-4-2-3-9-21-16/h2-10,22H,11-13H2,1H3/b15-10+
InChIKeyYYDMEIVVYUPBAW-XNTDXEJSSA-N
MW369.37 g/mol
LogP2.01
Rot. Bonds6

About [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate

[(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate (PubChem CID 25053782) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate
PubChem CID25053782
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name[(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1
InChIInChI=1S/C20H19NO6/c1-25-17-7-5-14(6-8-17)18(23)26-13-20(12-22)11-15(19(24)27-20)10-16-4-2-3-9-21-16/h2-10,22H,11-13H2,1H3/b15-10+
InChIKeyYYDMEIVVYUPBAW-XNTDXEJSSA-N
XLogP2.01
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate 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)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate (CID 25053782) is [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate?
The InChIKey is YYDMEIVVYUPBAW-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H19NO6/c1-25-17-7-5-14(6-8-17)18(23)26-13-20(12-22)11-15(19(24)27-20)10-16-4-2-3-9-21-16/h2-10,22H,11-13H2,1H3/b15-10+.
What are the key properties of [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate?
[(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate has a molecular weight of 369.37 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 25053782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).