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

C20H16N2O9 — CID 25053593

IUPAC[(4E)-2-(hydroxymethyl)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
SMILESO=C1OC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N2O9/c23-11-20(12-30-18(24)14-3-7-17(8-4-14)22(28)29)10-15(19(25)31-20)9-13-1-5-16(6-2-13)21(26)27/h1-9,23H,10-12H2/b15-9+
InChIKeyCTDIJZYVAGFCLC-OQLLNIDSSA-N
MW428.35 g/mol
LogP2.42
Rot. Bonds7

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

[(4E)-2-(hydroxymethyl)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate (PubChem CID 25053593) has the molecular formula C20H16N2O9 and a molecular weight of 428.35 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
PubChem CID25053593
Molecular FormulaC20H16N2O9
Molecular Weight428.35 g/mol
Exact Mass428.09
IUPAC Name[(4E)-2-(hydroxymethyl)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
SMILESO=C1OC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N2O9/c23-11-20(12-30-18(24)14-3-7-17(8-4-14)22(28)29)10-15(19(25)31-20)9-13-1-5-16(6-2-13)21(26)27/h1-9,23H,10-12H2/b15-9+
InChIKeyCTDIJZYVAGFCLC-OQLLNIDSSA-N
XLogP2.42
TPSA159.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze [(4E)-2-(hydroxymethyl)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate 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)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate (CID 25053593) is [(4E)-2-(hydroxymethyl)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate is O=C1OC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The InChIKey is CTDIJZYVAGFCLC-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H16N2O9/c23-11-20(12-30-18(24)14-3-7-17(8-4-14)22(28)29)10-15(19(25)31-20)9-13-1-5-16(6-2-13)21(26)27/h1-9,23H,10-12H2/b15-9+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
[(4E)-2-(hydroxymethyl)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 428.35 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-4-[(4-nitrophenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 25053593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).