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

C25H30N2O3 — CID 46882011

IUPAC2-[4-[2-(5-butyl-1H-imidazol-2-yl)-5-hydroxypentyl]phenyl]benzoic acid
SMILESCCCCc1cnc(C(CCCO)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C25H30N2O3/c1-2-3-8-21-17-26-24(27-21)20(7-6-15-28)16-18-11-13-19(14-12-18)22-9-4-5-10-23(22)25(29)30/h4-5,9-14,17,20,28H,2-3,6-8,15-16H2,1H3,(H,26,27)(H,29,30)
InChIKeyIZKNYADXWAWXCN-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.22
Rot. Bonds11

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

2-[4-[2-(5-butyl-1H-imidazol-2-yl)-5-hydroxypentyl]phenyl]benzoic acid (PubChem CID 46882011) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[4-[2-(5-butyl-1H-imidazol-2-yl)-5-hydroxypentyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(5-butyl-1H-imidazol-2-yl)-5-hydroxypentyl]phenyl]benzoic acid
PubChem CID46882011
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-[4-[2-(5-butyl-1H-imidazol-2-yl)-5-hydroxypentyl]phenyl]benzoic acid
SMILESCCCCc1cnc(C(CCCO)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C25H30N2O3/c1-2-3-8-21-17-26-24(27-21)20(7-6-15-28)16-18-11-13-19(14-12-18)22-9-4-5-10-23(22)25(29)30/h4-5,9-14,17,20,28H,2-3,6-8,15-16H2,1H3,(H,26,27)(H,29,30)
InChIKeyIZKNYADXWAWXCN-UHFFFAOYSA-N
XLogP5.22
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-butyl-1H-imidazol-2-yl)-5-hydroxypentyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-(5-butyl-1H-imidazol-2-yl)-5-hydroxypentyl]phenyl]benzoic acid (CID 46882011) is 2-[4-[2-(5-butyl-1H-imidazol-2-yl)-5-hydroxypentyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-(5-butyl-1H-imidazol-2-yl)-5-hydroxypentyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-(5-butyl-1H-imidazol-2-yl)-5-hydroxypentyl]phenyl]benzoic acid is CCCCc1cnc(C(CCCO)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1.
What is the InChIKey of 2-[4-[2-(5-butyl-1H-imidazol-2-yl)-5-hydroxypentyl]phenyl]benzoic acid?
The InChIKey is IZKNYADXWAWXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-2-3-8-21-17-26-24(27-21)20(7-6-15-28)16-18-11-13-19(14-12-18)22-9-4-5-10-23(22)25(29)30/h4-5,9-14,17,20,28H,2-3,6-8,15-16H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 2-[4-[2-(5-butyl-1H-imidazol-2-yl)-5-hydroxypentyl]phenyl]benzoic acid?
2-[4-[2-(5-butyl-1H-imidazol-2-yl)-5-hydroxypentyl]phenyl]benzoic acid has a molecular weight of 406.53 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-butyl-1H-imidazol-2-yl)-5-hydroxypentyl]phenyl]benzoic acid is sourced from PubChem (CID 46882011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).