2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid

C21H22N2O2 — CID 10449557

IUPAC2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cncn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H22N2O2/c1-2-3-6-18-13-22-15-23(18)14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)21(24)25/h4-5,7-13,15H,2-3,6,14H2,1H3,(H,24,25)
InChIKeySZTRWGFNBKLGGW-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.64
Rot. Bonds7

About 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 10449557) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID10449557
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1cncn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H22N2O2/c1-2-3-6-18-13-22-15-23(18)14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)21(24)25/h4-5,7-13,15H,2-3,6,14H2,1H3,(H,24,25)
InChIKeySZTRWGFNBKLGGW-UHFFFAOYSA-N
XLogP4.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]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

Related Compounds

tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate
CID 10023303
1-benzyl-5-butylimidazole
CID 10059100
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
CID 14987360
2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741024
2-(4-octylphenyl)benzoic acid
CID 23035037
2-[4-[[3-(aminomethyl)-6-butyl-2-oxo-1-pyridinyl]methyl]phenyl]benzoic acid
CID 59830904
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
CID 67939623
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924
2-[4-[(3-butan-2-yl-5-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740399
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 10410270

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid (CID 10449557) is 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1cncn1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is SZTRWGFNBKLGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-3-6-18-13-22-15-23(18)14-16-9-11-17(12-10-16)19-7-4-5-8-20(19)21(24)25/h4-5,7-13,15H,2-3,6,14H2,1H3,(H,24,25).
What are the key properties of 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10449557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).