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

C23H25NO6 — CID 25053046

IUPAC[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)cc1
InChIInChI=1S/C23H25NO6/c1-24(2)19-8-4-16(5-9-19)12-18-13-23(14-25,30-22(18)27)15-29-21(26)17-6-10-20(28-3)11-7-17/h4-12,25H,13-15H2,1-3H3/b18-12+
InChIKeyOFLLVGNLDKSIDQ-LDADJPATSA-N
MW411.45 g/mol
LogP2.68
Rot. Bonds7

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

[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate (PubChem CID 25053046) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate
PubChem CID25053046
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)cc1
InChIInChI=1S/C23H25NO6/c1-24(2)19-8-4-16(5-9-19)12-18-13-23(14-25,30-22(18)27)15-29-21(26)17-6-10-20(28-3)11-7-17/h4-12,25H,13-15H2,1-3H3/b18-12+
InChIKeyOFLLVGNLDKSIDQ-LDADJPATSA-N
XLogP2.68
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-methoxybenzoate?
The IUPAC name of [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate (CID 25053046) is [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)cc1.
What is the InChIKey of [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
The InChIKey is OFLLVGNLDKSIDQ-LDADJPATSA-N. The full InChI is InChI=1S/C23H25NO6/c1-24(2)19-8-4-16(5-9-19)12-18-13-23(14-25,30-22(18)27)15-29-21(26)17-6-10-20(28-3)11-7-17/h4-12,25H,13-15H2,1-3H3/b18-12+.
What are the key properties of [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate has a molecular weight of 411.45 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxybenzoate is sourced from PubChem (CID 25053046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).