3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid

C15H16N2O5 — CID 6447269

IUPAC3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid
SMILESCOc1ccc(/C=C2/N=C(C)N(CCC(=O)O)C2=O)cc1O
InChIInChI=1S/C15H16N2O5/c1-9-16-11(15(21)17(9)6-5-14(19)20)7-10-3-4-13(22-2)12(18)8-10/h3-4,7-8,18H,5-6H2,1-2H3,(H,19,20)/b11-7+
InChIKeyAXWQHDXYFPWZMY-YRNVUSSQSA-N
MW304.30 g/mol
LogP1.48
Rot. Bonds5

About 3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid

3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid (PubChem CID 6447269) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid
PubChem CID6447269
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid
SMILESCOc1ccc(/C=C2/N=C(C)N(CCC(=O)O)C2=O)cc1O
InChIInChI=1S/C15H16N2O5/c1-9-16-11(15(21)17(9)6-5-14(19)20)7-10-3-4-13(22-2)12(18)8-10/h3-4,7-8,18H,5-6H2,1-2H3,(H,19,20)/b11-7+
InChIKeyAXWQHDXYFPWZMY-YRNVUSSQSA-N
XLogP1.48
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid (CID 6447269) is 3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid is COc1ccc(/C=C2/N=C(C)N(CCC(=O)O)C2=O)cc1O.
What is the InChIKey of 3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid?
The InChIKey is AXWQHDXYFPWZMY-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-9-16-11(15(21)17(9)6-5-14(19)20)7-10-3-4-13(22-2)12(18)8-10/h3-4,7-8,18H,5-6H2,1-2H3,(H,19,20)/b11-7+.
What are the key properties of 3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid?
3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid has a molecular weight of 304.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]propanoic acid is sourced from PubChem (CID 6447269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).