[(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate

C22H22N2O7 — CID 25053126

IUPAC[(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC2(CO)C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)O2)c1
InChIInChI=1S/C22H22N2O7/c1-23(2)18-7-4-6-16(11-18)20(26)30-14-22(13-25)12-17(21(27)31-22)9-15-5-3-8-19(10-15)24(28)29/h3-11,25H,12-14H2,1-2H3/b17-9+
InChIKeyXXBDTXRLNOWZQH-RQZCQDPDSA-N
MW426.43 g/mol
LogP2.58
Rot. Bonds7

About [(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate

[(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate (PubChem CID 25053126) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate
PubChem CID25053126
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name[(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC2(CO)C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)O2)c1
InChIInChI=1S/C22H22N2O7/c1-23(2)18-7-4-6-16(11-18)20(26)30-14-22(13-25)12-17(21(27)31-22)9-15-5-3-8-19(10-15)24(28)29/h3-11,25H,12-14H2,1-2H3/b17-9+
InChIKeyXXBDTXRLNOWZQH-RQZCQDPDSA-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': '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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Related Compounds

DAG-lactone (130C045)
CID 70702035
rac-(Z)-[4-(2-Ethylhexylidene)-2-(hydroxymethyl)-5-oxo-2-2,3-dihydrofuryl]methyl4-nitrobenzoate
CID 25052841
rac-(E)-{2-(Hydroxymethyl)-4-[(4-nitrophenyl)methylene]-5-oxo-2-2,3-dihydrofuryl}methyl 3-(dimethylamino)benzoate
CID 25053124
rac-(E)-{2-(Hydroxymethyl)-4-[(3-nitrophenyl)methylene]-5-oxo-2-2,3-dihydrofuryl}methyl 4-(dimethylamino)benzoate
CID 25053125
rac-(E)-{2-(Hydroxymethyl)-4-[(2-nitrophenyl)methylene]-5-oxo-2-2,3-dihydrofuryl}methyl 4-(Dimethylamino)benzoate
CID 25053127
rac-(E)-{2-(Hydroxymethyl)-4-[(2-nitrophenyl)methylene]-5-oxo-2-2,3-dihydrofuryl}methyl 3-(Dimethylamino)benzoate
CID 25053195
rac-(E)-(4-{[4-(Dimethylamino)phenyl]methylene}-2-(hydroxymethyl)-5-oxo-2-2,3-dihydrofuryl)methyl 4-(Dimethylamino)benzoate
CID 25053465
rac-(E)-(4-{[4-(Dimethylamino)phenyl]methylene}-2-(hydroxymethyl)-5-oxo-2-2,3-dihydrofuryl)methyl 4-Nitrobenzoate
CID 25053466
(4-(4-Nitrobenzylidene)-2-(hydroxymethyl)-5-oxo-tetrahydrofuran-2-yl)methyl 4-(dimethylamino)benzoate
CID 25053592
rac-(E)-{2-(Hydroxymethyl)-4-[(4-nitrophenyl)methylene]-5-oxo-2-2,3-dihydrofuryl}methyl 4-Nitrobenzoate
CID 25053593
rac-(E)-{2-(Hydroxymethyl)-4-[(4-nitrophenyl)methylene]-5-oxo-2-2,3-dihydrofuryl}methyl 2-(Dimethylamino)benzoate
CID 25053777
rac-(E)-{2-(Hydroxymethyl)-4-[(3-nitrophenyl)methylene]-5-oxo-2-2,3-dihydrofuryl}methyl 2-(Dimethylamino)benzoate
CID 25053778

Frequently Asked Questions

What is the IUPAC name of [(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate (CID 25053126) is [(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCC2(CO)C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)O2)c1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate?
The InChIKey is XXBDTXRLNOWZQH-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-23(2)18-7-4-6-16(11-18)20(26)30-14-22(13-25)12-17(21(27)31-22)9-15-5-3-8-19(10-15)24(28)29/h3-11,25H,12-14H2,1-2H3/b17-9+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate?
[(4E)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate 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)-2-(hydroxymethyl)-4-[(3-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 3-(dimethylamino)benzoate is sourced from PubChem (CID 25053126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).