2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

C26H30N2O2 — CID 46881603

IUPAC2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CCc2ncc(CCC3CCCCC3)[nH]2)cc1
InChIInChI=1S/C26H30N2O2/c29-26(30)24-9-5-4-8-23(24)21-14-10-20(11-15-21)13-17-25-27-18-22(28-25)16-12-19-6-2-1-3-7-19/h4-5,8-11,14-15,18-19H,1-3,6-7,12-13,16-17H2,(H,27,28)(H,29,30)
InChIKeyJBKJXYLMDCJPHL-UHFFFAOYSA-N
MW402.54 g/mol
LogP6.07
Rot. Bonds8

About 2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (PubChem CID 46881603) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
PubChem CID46881603
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CCc2ncc(CCC3CCCCC3)[nH]2)cc1
InChIInChI=1S/C26H30N2O2/c29-26(30)24-9-5-4-8-23(24)21-14-10-20(11-15-21)13-17-25-27-18-22(28-25)16-12-19-6-2-1-3-7-19/h4-5,8-11,14-15,18-19H,1-3,6-7,12-13,16-17H2,(H,27,28)(H,29,30)
InChIKeyJBKJXYLMDCJPHL-UHFFFAOYSA-N
XLogP6.07
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-[5-(cyclopentylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 25025654
2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46845425
4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 14952959
3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
CID 59345567
3-[5-(2,2-Dimethylpropyl)-2-[2-[4-(3-fluoro-2-methoxycarbonylphenyl)phenyl]ethyl]imidazol-1-yl]propanoic acid
CID 155528415
4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-imidazol-2-yl]benzoic acid
CID 10619549
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
4'-[1-hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-N-methyl[1,1'-biphenyl]-3-carboxamide
CID 18668614
rac-6-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-2-naphthamide
CID 18769127
1-{6-[1-Hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]naphthalen-2-yl}-1-ethanone
CID 22018410
rac-Methyl 6-[1-hydroxy-1-(1H-imidazol-4-yl)-2-methylpropyl]-2-naphthoate
CID 22664964
4''-(2-(5-neopentyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 25025858

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (CID 46881603) is 2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CCc2ncc(CCC3CCCCC3)[nH]2)cc1.
What is the InChIKey of 2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The InChIKey is JBKJXYLMDCJPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c29-26(30)24-9-5-4-8-23(24)21-14-10-20(11-15-21)13-17-25-27-18-22(28-25)16-12-19-6-2-1-3-7-19/h4-5,8-11,14-15,18-19H,1-3,6-7,12-13,16-17H2,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid has a molecular weight of 402.54 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46881603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).