3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid

C30H27ClN6O3 — CID 167709541

IUPAC3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2cc(-c3ccc(C(C)=O)cc3)ccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H27ClN6O3/c1-3-4-5-26-32-28(31)27(30(39)40)37(26)17-19-6-8-22(9-7-19)25-16-23(14-15-24(25)29-33-35-36-34-29)21-12-10-20(11-13-21)18(2)38/h6-16H,3-5,17H2,1-2H3,(H,39,40)(H,33,34,35,36)
InChIKeyLIFFRBGJNDZJGT-UHFFFAOYSA-N
MW555.04 g/mol
LogP6.34
Rot. Bonds10

About 3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid

3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid (PubChem CID 167709541) has the molecular formula C30H27ClN6O3 and a molecular weight of 555.04 g/mol. Its IUPAC name is 3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
PubChem CID167709541
Molecular FormulaC30H27ClN6O3
Molecular Weight555.04 g/mol
Exact Mass554.18
IUPAC Name3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2cc(-c3ccc(C(C)=O)cc3)ccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H27ClN6O3/c1-3-4-5-26-32-28(31)27(30(39)40)37(26)17-19-6-8-22(9-7-19)25-16-23(14-15-24(25)29-33-35-36-34-29)21-12-10-20(11-13-21)18(2)38/h6-16H,3-5,17H2,1-2H3,(H,39,40)(H,33,34,35,36)
InChIKeyLIFFRBGJNDZJGT-UHFFFAOYSA-N
XLogP6.34
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.04
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
CID 19925908
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
1-[2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]butan-1-one
CID 160767876
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid (CID 167709541) is 3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2cc(-c3ccc(C(C)=O)cc3)ccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid?
The InChIKey is LIFFRBGJNDZJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O3/c1-3-4-5-26-32-28(31)27(30(39)40)37(26)17-19-6-8-22(9-7-19)25-16-23(14-15-24(25)29-33-35-36-34-29)21-12-10-20(11-13-21)18(2)38/h6-16H,3-5,17H2,1-2H3,(H,39,40)(H,33,34,35,36).
What are the key properties of 3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid?
3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid has a molecular weight of 555.04 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid is sourced from PubChem (CID 167709541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).