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

C23H25ClN2O3 — CID 15698061

IUPAC2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H25ClN2O3/c1-3-4-9-21-25-22(24)20(15-29-2)26(21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(27)28/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,27,28)
InChIKeyVUFVSKKDNBDXCJ-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.44
Rot. Bonds9

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

2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 15698061) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID15698061
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H25ClN2O3/c1-3-4-9-21-25-22(24)20(15-29-2)26(21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(27)28/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,27,28)
InChIKeyVUFVSKKDNBDXCJ-UHFFFAOYSA-N
XLogP5.44
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
2-[4-[[5-Ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 10503729
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
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 4-(nitrooxymethyl)benzoate
CID 11478946
1-[(2'-Carboxybiphenyl-4-yl)methyl]-2-butyl-4-chloroimidazole-5-carboxaldehyde
CID 11625408

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (CID 15698061) is 2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is VUFVSKKDNBDXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-3-4-9-21-25-22(24)20(15-29-2)26(21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(27)28/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 412.92 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-4-chloro-5-(methoxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 15698061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).