3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

C22H23ClN2O3 — CID 19815439

IUPAC3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C22H23ClN2O3/c1-2-3-7-20-24-21(23)19(14-26)25(20)13-15-8-10-16(11-9-15)17-5-4-6-18(12-17)22(27)28/h4-6,8-12,26H,2-3,7,13-14H2,1H3,(H,27,28)
InChIKeyODQUSNLOHRCFHW-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.78
Rot. Bonds8

About 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19815439) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19815439
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C22H23ClN2O3/c1-2-3-7-20-24-21(23)19(14-26)25(20)13-15-8-10-16(11-9-15)17-5-4-6-18(12-17)22(27)28/h4-6,8-12,26H,2-3,7,13-14H2,1H3,(H,27,28)
InChIKeyODQUSNLOHRCFHW-UHFFFAOYSA-N
XLogP4.78
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

4-[[2-butyl-5-[(E)-2-carboxy-3-phenylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 14952959
2-[4-[[2-butyl-4-chloro-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 155533580
4-[[2-Butyl-5-(carboxymethyl)-4-chloroimidazol-1-yl]methyl]benzoic acid
CID 129413
4'-((2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl)methyl)(1,1'-biphenyl)-2-carboxylic acid
CID 130762
2-[4-[[2-Butyl-4-chloro-5-[(methoxycarbonylamino)methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 9955670
2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic Acid
CID 10046327
1-(2''-Carboxy-biphenyl-4-ylmethyl)-2-propyl-1H-imidazole-4,5-dicarboxylic acid
CID 10525501
3-[[4-(2-Carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
CID 10692816
1-[(2'-Carboxybiphenyl-4-yl)methyl]-4-(1-hydroxy-1-methylethyl)-2-propylimidazole-5-carboxylic acid
CID 10764699
2-Butyl-3-(2''-carboxy-biphenyl-4-ylmethyl)-5-(1-hydroxy-1-methyl-ethyl)-3H-imidazole-4-carboxylic acid
CID 10765381
1-[(2'-Carboxybiphenyl-4-yl)methyl]-2-butyl-4-chloroimidazole-5-carboxaldehyde
CID 11625408
Methyl 1-[(2'-carboxybiphenyl-4-yl)methyl]-2-butyl-4-chloroimidazole-5-carboxylate
CID 15698056

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (CID 19815439) is 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ODQUSNLOHRCFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-2-3-7-20-24-21(23)19(14-26)25(20)13-15-8-10-16(11-9-15)17-5-4-6-18(12-17)22(27)28/h4-6,8-12,26H,2-3,7,13-14H2,1H3,(H,27,28).
What are the key properties of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 398.89 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19815439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).