4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid

C26H26N4O4 — CID 10027175

IUPAC4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C2\C(=O)NC(=O)N2Cc2ccccc2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H26N4O4/c1-2-3-9-23-27-15-21(29(23)16-19-10-12-20(13-11-19)25(32)33)14-22-24(31)28-26(34)30(22)17-18-7-5-4-6-8-18/h4-8,10-15H,2-3,9,16-17H2,1H3,(H,32,33)(H,28,31,34)/b22-14+
InChIKeyJVGDBLGTHRLTPK-HYARGMPZSA-N
MW458.52 g/mol
LogP4.07
Rot. Bonds9

About 4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid

4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid (PubChem CID 10027175) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
PubChem CID10027175
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C2\C(=O)NC(=O)N2Cc2ccccc2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H26N4O4/c1-2-3-9-23-27-15-21(29(23)16-19-10-12-20(13-11-19)25(32)33)14-22-24(31)28-26(34)30(22)17-18-7-5-4-6-8-18/h4-8,10-15H,2-3,9,16-17H2,1H3,(H,32,33)(H,28,31,34)/b22-14+
InChIKeyJVGDBLGTHRLTPK-HYARGMPZSA-N
XLogP4.07
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(thiophen-3-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 9984181
4-[[5-[(E)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 10007362
4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 10030110
4-[[2-butyl-5-[(E)-[1-butyl-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 10052399
Z-4-[[2-butyl-5-[[1-butyl-3-[(5-methyl-2-thienyl)methyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoic acid
CID 10256602
Z-4-[[2-butyl-5-[[1-butyl-2,5-dioxo-3-(2-thienylmethyl)-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoic acid
CID 10414338
4-[[2-butyl-5-[(E)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 10480309
4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 14952957
4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 14952959
4-((3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)-2,4-dioxoimidazolidin-1-yl)methyl)benzoic acid
CID 22466803
4-[[2-butyl-5-[(Z)-[1-butyl-3-[(5-methylthiophen-3-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 10030062
2-[2-butyl-1-(4-carboxybenzyl)-1H-5-imidazolylmethylamino]benzoic acid
CID 9978737

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid (CID 10027175) is 4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(/C=C2\C(=O)NC(=O)N2Cc2ccccc2)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid?
The InChIKey is JVGDBLGTHRLTPK-HYARGMPZSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-2-3-9-23-27-15-21(29(23)16-19-10-12-20(13-11-19)25(32)33)14-22-24(31)28-26(34)30(22)17-18-7-5-4-6-8-18/h4-8,10-15H,2-3,9,16-17H2,1H3,(H,32,33)(H,28,31,34)/b22-14+.
What are the key properties of 4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid?
4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid has a molecular weight of 458.52 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10027175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).