4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid

C18H20N2O4 — CID 14952956

IUPAC4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C/C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H20N2O4/c1-2-3-4-16-19-11-15(9-10-17(21)22)20(16)12-13-5-7-14(8-6-13)18(23)24/h5-11H,2-4,12H2,1H3,(H,21,22)(H,23,24)/b10-9+
InChIKeyYOKNWHLCGXMWJI-MDZDMXLPSA-N
MW328.37 g/mol
LogP3.07
Rot. Bonds8

About 4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 14952956) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID14952956
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C/C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H20N2O4/c1-2-3-4-16-19-11-15(9-10-17(21)22)20(16)12-13-5-7-14(8-6-13)18(23)24/h5-11H,2-4,12H2,1H3,(H,21,22)(H,23,24)/b10-9+
InChIKeyYOKNWHLCGXMWJI-MDZDMXLPSA-N
XLogP3.07
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid (CID 14952956) is 4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(/C=C/C(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is YOKNWHLCGXMWJI-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-3-4-16-19-11-15(9-10-17(21)22)20(16)12-13-5-7-14(8-6-13)18(23)24/h5-11H,2-4,12H2,1H3,(H,21,22)(H,23,24)/b10-9+.
What are the key properties of 4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 328.37 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(E)-2-carboxyethenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 14952956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).