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

C24H24N2O4 — CID 54018913

IUPAC4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid
SMILESCCCc1ncc(C=C(Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H24N2O4/c1-2-6-22-25-15-21(14-20(24(29)30)13-17-7-4-3-5-8-17)26(22)16-18-9-11-19(12-10-18)23(27)28/h3-5,7-12,14-15H,2,6,13,16H2,1H3,(H,27,28)(H,29,30)
InChIKeyKXNYDTKEVJQCKV-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.29
Rot. Bonds9

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

4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid (PubChem CID 54018913) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid
PubChem CID54018913
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid
SMILESCCCc1ncc(C=C(Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H24N2O4/c1-2-6-22-25-15-21(14-20(24(29)30)13-17-7-4-3-5-8-17)26(22)16-18-9-11-19(12-10-18)23(27)28/h3-5,7-12,14-15H,2,6,13,16H2,1H3,(H,27,28)(H,29,30)
InChIKeyKXNYDTKEVJQCKV-UHFFFAOYSA-N
XLogP4.29
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.29
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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Related Compounds

(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane
CID 143021647
2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54313391
(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
CID 67849210
4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 76688383
2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54475887
(E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
CID 67849143
4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid
CID 67842204
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid
CID 15144940
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027
4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid
CID 67849408
4-[[2-butyl-5-[(2,5-dioxo-3-phenylimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 54024862

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid (CID 54018913) is 4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid is CCCc1ncc(C=C(Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid?
The InChIKey is KXNYDTKEVJQCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-2-6-22-25-15-21(14-20(24(29)30)13-17-7-4-3-5-8-17)26(22)16-18-9-11-19(12-10-18)23(27)28/h3-5,7-12,14-15H,2,6,13,16H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid?
4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 54018913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).