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

C23H25NO6 — CID 25053118

IUPAC[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate
SMILESCOc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1
InChIInChI=1S/C23H25NO6/c1-24(2)19-8-6-17(7-9-19)21(26)29-15-23(14-25)13-18(22(27)30-23)12-16-4-10-20(28-3)11-5-16/h4-12,25H,13-15H2,1-3H3/b18-12+
InChIKeyMIUMXIIYGOSUSN-LDADJPATSA-N
MW411.45 g/mol
LogP2.68
Rot. Bonds7

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

[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate (PubChem CID 25053118) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate
PubChem CID25053118
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate
SMILESCOc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1
InChIInChI=1S/C23H25NO6/c1-24(2)19-8-6-17(7-9-19)21(26)29-15-23(14-25)13-18(22(27)30-23)12-16-4-10-20(28-3)11-5-16/h4-12,25H,13-15H2,1-3H3/b18-12+
InChIKeyMIUMXIIYGOSUSN-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate (CID 25053118) is [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate is COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The InChIKey is MIUMXIIYGOSUSN-LDADJPATSA-N. The full InChI is InChI=1S/C23H25NO6/c1-24(2)19-8-6-17(7-9-19)21(26)29-15-23(14-25)13-18(22(27)30-23)12-16-4-10-20(28-3)11-5-16/h4-12,25H,13-15H2,1-3H3/b18-12+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate 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)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 25053118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).