2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid

C26H32N2O2 — CID 46882012

IUPAC2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid
SMILESCCCCc1cnc(C(CCCC)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C26H32N2O2/c1-3-5-9-21(25-27-18-22(28-25)10-6-4-2)17-19-13-15-20(16-14-19)23-11-7-8-12-24(23)26(29)30/h7-8,11-16,18,21H,3-6,9-10,17H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyDHDWHBGBFRLMTK-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.63
Rot. Bonds11

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

2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid (PubChem CID 46882012) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid
PubChem CID46882012
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid
SMILESCCCCc1cnc(C(CCCC)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C26H32N2O2/c1-3-5-9-21(25-27-18-22(28-25)10-6-4-2)17-19-13-15-20(16-14-19)23-11-7-8-12-24(23)26(29)30/h7-8,11-16,18,21H,3-6,9-10,17H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyDHDWHBGBFRLMTK-UHFFFAOYSA-N
XLogP6.63
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid (CID 46882012) is 2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid is CCCCc1cnc(C(CCCC)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1.
What is the InChIKey of 2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid?
The InChIKey is DHDWHBGBFRLMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-3-5-9-21(25-27-18-22(28-25)10-6-4-2)17-19-13-15-20(16-14-19)23-11-7-8-12-24(23)26(29)30/h7-8,11-16,18,21H,3-6,9-10,17H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid?
2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid has a molecular weight of 404.55 g/mol, XLogP of 6.63, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-butyl-1H-imidazol-2-yl)hexyl]phenyl]benzoic acid is sourced from PubChem (CID 46882012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).