2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C27H26ClN7O2 — CID 167709539

IUPAC2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2cc(-c3ccn(C)c3)ccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26ClN7O2/c1-3-4-5-23-29-25(28)24(27(36)37)35(23)15-17-6-8-18(9-7-17)22-14-19(20-12-13-34(2)16-20)10-11-21(22)26-30-32-33-31-26/h6-14,16H,3-5,15H2,1-2H3,(H,36,37)(H,30,31,32,33)
InChIKeyWXNINNGTDHXFBU-UHFFFAOYSA-N
MW516.01 g/mol
LogP5.48
Rot. Bonds9

About 2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 167709539) has the molecular formula C27H26ClN7O2 and a molecular weight of 516.01 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID167709539
Molecular FormulaC27H26ClN7O2
Molecular Weight516.01 g/mol
Exact Mass515.18
IUPAC Name2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2cc(-c3ccn(C)c3)ccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26ClN7O2/c1-3-4-5-23-29-25(28)24(27(36)37)35(23)15-17-6-8-18(9-7-17)22-14-19(20-12-13-34(2)16-20)10-11-21(22)26-30-32-33-31-26/h6-14,16H,3-5,15H2,1-2H3,(H,36,37)(H,30,31,32,33)
InChIKeyWXNINNGTDHXFBU-UHFFFAOYSA-N
XLogP5.48
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.01
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 167709541
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
2-butyl-5-chloro-3-[[4-[5-(1H-indol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 138744189
2-butyl-5-chloro-3-[[4-[5-(3,3-difluoropiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 138707473
2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
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5-chloro-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 171905204
2-butyl-5-methylsulfanyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylic acid
CID 67710440
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid
CID 68642037
5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 91159630
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-[5-(hydroxymethyl)-1-oxidopyridin-1-ium-2-yl]methanone
CID 57378338

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 167709539) is 2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2cc(-c3ccn(C)c3)ccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is WXNINNGTDHXFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O2/c1-3-4-5-23-29-25(28)24(27(36)37)35(23)15-17-6-8-18(9-7-17)22-14-19(20-12-13-34(2)16-20)10-11-21(22)26-30-32-33-31-26/h6-14,16H,3-5,15H2,1-2H3,(H,36,37)(H,30,31,32,33).
What are the key properties of 2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 516.01 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 167709539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).