5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride

C28H29ClN2O3 — CID 174358856

IUPAC5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride
SMILESCCCCc1nc(C(O)c2ccccc2)cn1Cc1ccc(-c2ccccc2)c(C(=O)O)c1.Cl
InChIInChI=1S/C28H28N2O3.ClH/c1-2-3-14-26-29-25(27(31)22-12-8-5-9-13-22)19-30(26)18-20-15-16-23(24(17-20)28(32)33)21-10-6-4-7-11-21;/h4-13,15-17,19,27,31H,2-3,14,18H2,1H3,(H,32,33);1H
InChIKeyAZOOBJFKSQBLGJ-UHFFFAOYSA-N
MW477.00 g/mol
LogP6.14
Rot. Bonds9

About 5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride

5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride (PubChem CID 174358856) has the molecular formula C28H29ClN2O3 and a molecular weight of 477.00 g/mol. Its IUPAC name is 5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride
PubChem CID174358856
Molecular FormulaC28H29ClN2O3
Molecular Weight477.00 g/mol
Exact Mass476.19
IUPAC Name5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride
SMILESCCCCc1nc(C(O)c2ccccc2)cn1Cc1ccc(-c2ccccc2)c(C(=O)O)c1.Cl
InChIInChI=1S/C28H28N2O3.ClH/c1-2-3-14-26-29-25(27(31)22-12-8-5-9-13-22)19-30(26)18-20-15-16-23(24(17-20)28(32)33)21-10-6-4-7-11-21;/h4-13,15-17,19,27,31H,2-3,14,18H2,1H3,(H,32,33);1H
InChIKeyAZOOBJFKSQBLGJ-UHFFFAOYSA-N
XLogP6.14
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.00
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 174358857
5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid
CID 23352165
5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid
CID 67910414
5-[(2-butyl-4-hydroxyimidazol-1-yl)methyl]-2-phenylbenzonitrile
CID 174319947
2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87382507
5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 67864890
3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
CID 19036285
1-(1-benzyl-2-undecylimidazol-4-yl)ethanol;hydrobromide
CID 175100724
2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid
CID 54128204
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
3-[2-butyl-1-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-4-yl]benzoic acid
CID 67813480
5-[[4-butyl-6-(hydroxymethyl)-2-methylpyrimidin-5-yl]methyl]-2-phenylbenzoic acid
CID 67793422

Frequently Asked Questions

What is the IUPAC name of 5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride?
The IUPAC name of 5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride (CID 174358856) is 5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride.
What is the SMILES notation for 5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride?
The canonical SMILES for 5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride is CCCCc1nc(C(O)c2ccccc2)cn1Cc1ccc(-c2ccccc2)c(C(=O)O)c1.Cl.
What is the InChIKey of 5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride?
The InChIKey is AZOOBJFKSQBLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3.ClH/c1-2-3-14-26-29-25(27(31)22-12-8-5-9-13-22)19-30(26)18-20-15-16-23(24(17-20)28(32)33)21-10-6-4-7-11-21;/h4-13,15-17,19,27,31H,2-3,14,18H2,1H3,(H,32,33);1H.
What are the key properties of 5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride?
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride has a molecular weight of 477.00 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride is sourced from PubChem (CID 174358856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).