2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid

C22H21ClN2O4 — CID 15698058

IUPAC2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H21ClN2O4/c1-2-3-8-18-24-20(23)19(22(28)29)25(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21(26)27/h4-7,9-12H,2-3,8,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyKYPAHCVBAFBKAC-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.99
Rot. Bonds8

About 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid

2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid (PubChem CID 15698058) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
PubChem CID15698058
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H21ClN2O4/c1-2-3-8-18-24-20(23)19(22(28)29)25(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21(26)27/h4-7,9-12H,2-3,8,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyKYPAHCVBAFBKAC-UHFFFAOYSA-N
XLogP4.99
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
4''-(2-Butyl-4-oxo-4,5-dihydro-imidazo[4,5-c]pyridin-3-ylmethyl)-biphenyl-2-carboxylic acid
CID 10092454
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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid (CID 15698058) is 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
The InChIKey is KYPAHCVBAFBKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-2-3-8-18-24-20(23)19(22(28)29)25(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21(26)27/h4-7,9-12H,2-3,8,13H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid?
2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid has a molecular weight of 412.87 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid is sourced from PubChem (CID 15698058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).