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

C22H22N2O7 — CID 25053466

IUPAC[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
SMILESCN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
InChIInChI=1S/C22H22N2O7/c1-23(2)18-7-3-15(4-8-18)11-17-12-22(13-25,31-21(17)27)14-30-20(26)16-5-9-19(10-6-16)24(28)29/h3-11,25H,12-14H2,1-2H3/b17-11+
InChIKeyFYPSFKVUNBXRFF-GZTJUZNOSA-N
MW426.43 g/mol
LogP2.58
Rot. Bonds7

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

[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate (PubChem CID 25053466) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
PubChem CID25053466
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
SMILESCN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
InChIInChI=1S/C22H22N2O7/c1-23(2)18-7-3-15(4-8-18)11-17-12-22(13-25,31-21(17)27)14-30-20(26)16-5-9-19(10-6-16)24(28)29/h3-11,25H,12-14H2,1-2H3/b17-11+
InChIKeyFYPSFKVUNBXRFF-GZTJUZNOSA-N
XLogP2.58
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate (CID 25053466) is [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate is CN(C)c1ccc(/C=C2\CC(CO)(COC(=O)c3ccc([N+](=O)[O-])cc3)OC2=O)cc1.
What is the InChIKey of [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The InChIKey is FYPSFKVUNBXRFF-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-23(2)18-7-3-15(4-8-18)11-17-12-22(13-25,31-21(17)27)14-30-20(26)16-5-9-19(10-6-16)24(28)29/h3-11,25H,12-14H2,1-2H3/b17-11+.
What are the key properties of [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 426.43 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-nitrobenzoate is sourced from PubChem (CID 25053466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).