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

C21H22N2O5 — CID 25053780

IUPAC[(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1
InChIInChI=1S/C21H22N2O5/c1-23(2)18-8-6-15(7-9-18)19(25)27-14-21(13-24)12-16(20(26)28-21)11-17-5-3-4-10-22-17/h3-11,24H,12-14H2,1-2H3/b16-11+
InChIKeyKCXYCCAYSVRIQM-LFIBNONCSA-N
MW382.42 g/mol
LogP2.07
Rot. Bonds6

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

[(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate (PubChem CID 25053780) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate
PubChem CID25053780
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3ccccn3)C(=O)O2)cc1
InChIInChI=1S/C21H22N2O5/c1-23(2)18-8-6-15(7-9-18)19(25)27-14-21(13-24)12-16(20(26)28-21)11-17-5-3-4-10-22-17/h3-11,24H,12-14H2,1-2H3/b16-11+
InChIKeyKCXYCCAYSVRIQM-LFIBNONCSA-N
XLogP2.07
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate (CID 25053780) is [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate is CN(C)c1ccc(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-(dimethylamino)benzoate?
The InChIKey is KCXYCCAYSVRIQM-LFIBNONCSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-23(2)18-8-6-15(7-9-18)19(25)27-14-21(13-24)12-16(20(26)28-21)11-17-5-3-4-10-22-17/h3-11,24H,12-14H2,1-2H3/b16-11+.
What are the key properties of [(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate?
[(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-(dimethylamino)benzoate has a molecular weight of 382.42 g/mol, XLogP of 2.07, 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-(dimethylamino)benzoate is sourced from PubChem (CID 25053780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).