4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid

C25H26N2O4 — CID 14952959

IUPAC4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H26N2O4/c1-2-3-9-23-26-16-22(15-21(25(30)31)14-18-7-5-4-6-8-18)27(23)17-19-10-12-20(13-11-19)24(28)29/h4-8,10-13,15-16H,2-3,9,14,17H2,1H3,(H,28,29)(H,30,31)/b21-15+
InChIKeyVLBBQCBAKZVIIV-RCCKNPSSSA-N
MW418.49 g/mol
LogP4.68
Rot. Bonds10

About 4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 14952959) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID14952959
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H26N2O4/c1-2-3-9-23-26-16-22(15-21(25(30)31)14-18-7-5-4-6-8-18)27(23)17-19-10-12-20(13-11-19)24(28)29/h4-8,10-13,15-16H,2-3,9,14,17H2,1H3,(H,28,29)(H,30,31)/b21-15+
InChIKeyVLBBQCBAKZVIIV-RCCKNPSSSA-N
XLogP4.68
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.68
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-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid (CID 14952959) is 4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(/C=C(\Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is VLBBQCBAKZVIIV-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-2-3-9-23-26-16-22(15-21(25(30)31)14-18-7-5-4-6-8-18)27(23)17-19-10-12-20(13-11-19)24(28)29/h4-8,10-13,15-16H,2-3,9,14,17H2,1H3,(H,28,29)(H,30,31)/b21-15+.
What are the key properties of 4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.68, 10 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-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 14952959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).