2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid

C25H30N2O3 — CID 54089277

IUPAC2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid
SMILESCCCCCCc1[nH]c(=O)n(CC)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H30N2O3/c1-3-5-6-7-12-22-23(27(4-2)25(30)26-22)17-18-13-15-19(16-14-18)20-10-8-9-11-21(20)24(28)29/h8-11,13-16H,3-7,12,17H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyMSRZIXSIMQNNEO-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.28
Rot. Bonds10

About 2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid

2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid (PubChem CID 54089277) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid
PubChem CID54089277
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid
SMILESCCCCCCc1[nH]c(=O)n(CC)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H30N2O3/c1-3-5-6-7-12-22-23(27(4-2)25(30)26-22)17-18-13-15-19(16-14-18)20-10-8-9-11-21(20)24(28)29/h8-11,13-16H,3-7,12,17H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyMSRZIXSIMQNNEO-UHFFFAOYSA-N
XLogP5.28
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octylphenyl)benzoic acid
CID 23035037
2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741024
2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740080
2-[4-[(5-butan-2-yl-2-oxo-3-propanoyl-1H-imidazol-4-yl)methyl]phenyl]benzoic acid
CID 19740831
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CID 91563315
2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
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2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102846
2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
CID 67939623
2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135481874
2-[4-[[5-butyl-4-(fluoromethyl)-2-oxo-3-pentylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741148
2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102909
2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid (CID 54089277) is 2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid is CCCCCCc1[nH]c(=O)n(CC)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid?
The InChIKey is MSRZIXSIMQNNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-3-5-6-7-12-22-23(27(4-2)25(30)26-22)17-18-13-15-19(16-14-18)20-10-8-9-11-21(20)24(28)29/h8-11,13-16H,3-7,12,17H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid has a molecular weight of 406.53 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-ethyl-5-hexyl-2-oxo-1H-imidazol-4-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 54089277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).