4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid

C23H28N4O4 — CID 10342301

IUPAC4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H28N4O4/c1-3-5-7-20-24-14-18(13-19-21(28)25-23(31)26(19)12-6-4-2)27(20)15-16-8-10-17(11-9-16)22(29)30/h8-11,13-14H,3-7,12,15H2,1-2H3,(H,29,30)(H,25,28,31)/b19-13-
InChIKeyAUXPIJYABCNQJF-UYRXBGFRSA-N
MW424.50 g/mol
LogP3.66
Rot. Bonds10

About 4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 10342301) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID10342301
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H28N4O4/c1-3-5-7-20-24-14-18(13-19-21(28)25-23(31)26(19)12-6-4-2)27(20)15-16-8-10-17(11-9-16)22(29)30/h8-11,13-14H,3-7,12,15H2,1-2H3,(H,29,30)(H,25,28,31)/b19-13-
InChIKeyAUXPIJYABCNQJF-UYRXBGFRSA-N
XLogP3.66
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.66
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-[(2,5-dioxo-3-phenylimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 54024862
4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid
CID 67842204
methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate
CID 67787053
methyl 4-[[2-butyl-5-[(Z)-(1-butyl-2,5-dioxo-3-pentylimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate
CID 10413944
methyl 4-[[2-butyl-5-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 19086238
4-[[2-butyl-5-(1-carboxyethenyl)imidazol-1-yl]methyl]benzoic acid
CID 22464021
4-[[2-butyl-5-[(Z)-[1-(methoxymethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 19086221
4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid
CID 54018913
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 19919840
methyl 4-[[2-butyl-5-[(E)-[1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 67787078
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate;hydrochloride
CID 67806015
4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 76688383

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid (CID 10342301) is 4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is AUXPIJYABCNQJF-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-3-5-7-20-24-14-18(13-19-21(28)25-23(31)26(19)12-6-4-2)27(20)15-16-8-10-17(11-9-16)22(29)30/h8-11,13-14H,3-7,12,15H2,1-2H3,(H,29,30)(H,25,28,31)/b19-13-.
What are the key properties of 4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 424.50 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10342301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).