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

C25H28N2O4 — CID 54294497

IUPAC4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(CC(Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28N2O4/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/h4-8,10-13,16,21H,2-3,9,14-15,17H2,1H3,(H,28,29)(H,30,31)
InChIKeyRZVMEIHVDHYECS-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.46
Rot. Bonds11

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

4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 54294497) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
PubChem CID54294497
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(CC(Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28N2O4/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/h4-8,10-13,16,21H,2-3,9,14-15,17H2,1H3,(H,28,29)(H,30,31)
InChIKeyRZVMEIHVDHYECS-UHFFFAOYSA-N
XLogP4.46
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate
CID 22400442
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CID 87218895
4-[[2-butyl-5-[2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid
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3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid
CID 67753581
2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid
CID 22400417
4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
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4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 162623757
tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate
CID 10569476
tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate
CID 10642438
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
4-[[5-[[(5S)-5-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]-5-carboxypentyl]carbamoyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 151763355

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid (CID 54294497) is 4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(CC(Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is RZVMEIHVDHYECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/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/h4-8,10-13,16,21H,2-3,9,14-15,17H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 54294497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).