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

C₂₃H₂₅NO₆ — CID 25053046

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 CID: 25053046
• Molecular Formula: C₂₃H₂₅NO₆
• Molecular Weight: 411.45 g/mol
• Exact Mass: 411.17
• IUPAC Name: [(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc(N(C)C)cc3)C(=O)O2)cc1
• InChI: 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+
• InChIKey: OFLLVGNLDKSIDQ-LDADJPATSA-N
• XLogP: 2.68
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.45
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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).

Sources

• PubChem CID 25053046 — identifiers, structure, computed properties (public domain)

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