2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

C22H21ClN2O3 — CID 10046327

IUPAC2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC/C=C/c1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H21ClN2O3/c1-2-3-8-20-24-21(23)19(14-26)25(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(27)28/h3-12,26H,2,13-14H2,1H3,(H,27,28)/b8-3+
InChIKeyLQRYGEQNLPCYDT-FPYGCLRLSA-N
MW396.87 g/mol
LogP4.87
Rot. Bonds7

About 2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 10046327) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID10046327
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC/C=C/c1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H21ClN2O3/c1-2-3-8-20-24-21(23)19(14-26)25(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(27)28/h3-12,26H,2,13-14H2,1H3,(H,27,28)/b8-3+
InChIKeyLQRYGEQNLPCYDT-FPYGCLRLSA-N
XLogP4.87
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-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

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-[[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
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 2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (CID 10046327) is 2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is CC/C=C/c1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LQRYGEQNLPCYDT-FPYGCLRLSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-2-3-8-20-24-21(23)19(14-26)25(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(27)28/h3-12,26H,2,13-14H2,1H3,(H,27,28)/b8-3+.
What are the key properties of 2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 396.87 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 10046327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).