2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid

C24H23ClN6O3 — CID 19815318

IUPAC2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid
SMILESCCCCc1nc(Cl)c(Cc2nn[nH]n2)n1Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H23ClN6O3/c1-2-3-8-21-26-23(25)19(13-20-27-29-30-28-20)31(21)14-15-9-11-16(12-10-15)22(32)17-6-4-5-7-18(17)24(33)34/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,33,34)(H,27,28,29,30)
InChIKeyXCQKDOSVEFQVJK-UHFFFAOYSA-N
MW478.94 g/mol
LogP3.96
Rot. Bonds10

About 2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid

2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid (PubChem CID 19815318) has the molecular formula C24H23ClN6O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid
PubChem CID19815318
Molecular FormulaC24H23ClN6O3
Molecular Weight478.94 g/mol
Exact Mass478.15
IUPAC Name2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid
SMILESCCCCc1nc(Cl)c(Cc2nn[nH]n2)n1Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H23ClN6O3/c1-2-3-8-21-26-23(25)19(13-20-27-29-30-28-20)31(21)14-15-9-11-16(12-10-15)22(32)17-6-4-5-7-18(17)24(33)34/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,33,34)(H,27,28,29,30)
InChIKeyXCQKDOSVEFQVJK-UHFFFAOYSA-N
XLogP3.96
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid with MolForge

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Related Compounds

5-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]phenyl]-2H-tetrazole
CID 19815438
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate
CID 19815339
potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
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
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde;[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 167599021
2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
CID 19925908
[5-butyl-4-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-yl]methanol
CID 70684421
[5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(4,4,4-trideuteriobutyl)imidazol-4-yl]methanol
CID 45039667
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate
CID 46851586

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid (CID 19815318) is 2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid is CCCCc1nc(Cl)c(Cc2nn[nH]n2)n1Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid?
The InChIKey is XCQKDOSVEFQVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3/c1-2-3-8-21-26-23(25)19(13-20-27-29-30-28-20)31(21)14-15-9-11-16(12-10-15)22(32)17-6-4-5-7-18(17)24(33)34/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,33,34)(H,27,28,29,30).
What are the key properties of 2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid?
2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid has a molecular weight of 478.94 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid is sourced from PubChem (CID 19815318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).