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

C16H18N2O5 — CID 6447271

IUPAC4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid
SMILESCOc1ccc(/C=C2/N=C(C)N(CCCC(=O)O)C2=O)cc1O
InChIInChI=1S/C16H18N2O5/c1-10-17-12(16(22)18(10)7-3-4-15(20)21)8-11-5-6-14(23-2)13(19)9-11/h5-6,8-9,19H,3-4,7H2,1-2H3,(H,20,21)/b12-8+
InChIKeyZDWIRSFGJOULLM-XYOKQWHBSA-N
MW318.33 g/mol
LogP1.87
Rot. Bonds6

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

4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid (PubChem CID 6447271) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid
PubChem CID6447271
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid
SMILESCOc1ccc(/C=C2/N=C(C)N(CCCC(=O)O)C2=O)cc1O
InChIInChI=1S/C16H18N2O5/c1-10-17-12(16(22)18(10)7-3-4-15(20)21)8-11-5-6-14(23-2)13(19)9-11/h5-6,8-9,19H,3-4,7H2,1-2H3,(H,20,21)/b12-8+
InChIKeyZDWIRSFGJOULLM-XYOKQWHBSA-N
XLogP1.87
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.87
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 4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid (CID 6447271) is 4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid is COc1ccc(/C=C2/N=C(C)N(CCCC(=O)O)C2=O)cc1O.
What is the InChIKey of 4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid?
The InChIKey is ZDWIRSFGJOULLM-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-10-17-12(16(22)18(10)7-3-4-15(20)21)8-11-5-6-14(23-2)13(19)9-11/h5-6,8-9,19H,3-4,7H2,1-2H3,(H,20,21)/b12-8+.
What are the key properties of 4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid?
4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid has a molecular weight of 318.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]butanoic acid is sourced from PubChem (CID 6447271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).