2-(4-pentylimidazol-1-yl)benzoic acid

C15H18N2O2 — CID 70627086

IUPAC2-(4-pentylimidazol-1-yl)benzoic acid
SMILESCCCCCc1cn(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C15H18N2O2/c1-2-3-4-7-12-10-17(11-16-12)14-9-6-5-8-13(14)15(18)19/h5-6,8-11H,2-4,7H2,1H3,(H,18,19)
InChIKeyZHGAYIRBWOGQDR-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.30
Rot. Bonds6

About 2-(4-pentylimidazol-1-yl)benzoic acid

2-(4-pentylimidazol-1-yl)benzoic acid (PubChem CID 70627086) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(4-pentylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-pentylimidazol-1-yl)benzoic acid
PubChem CID70627086
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(4-pentylimidazol-1-yl)benzoic acid
SMILESCCCCCc1cn(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C15H18N2O2/c1-2-3-4-7-12-10-17(11-16-12)14-9-6-5-8-13(14)15(18)19/h5-6,8-11H,2-4,7H2,1H3,(H,18,19)
InChIKeyZHGAYIRBWOGQDR-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-pentylimidazol-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentylimidazol-1-yl)benzoic acid?
The IUPAC name of 2-(4-pentylimidazol-1-yl)benzoic acid (CID 70627086) is 2-(4-pentylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 2-(4-pentylimidazol-1-yl)benzoic acid?
The canonical SMILES for 2-(4-pentylimidazol-1-yl)benzoic acid is CCCCCc1cn(-c2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-(4-pentylimidazol-1-yl)benzoic acid?
The InChIKey is ZHGAYIRBWOGQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-3-4-7-12-10-17(11-16-12)14-9-6-5-8-13(14)15(18)19/h5-6,8-11H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 2-(4-pentylimidazol-1-yl)benzoic acid?
2-(4-pentylimidazol-1-yl)benzoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 70627086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).