3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C26H30N6O3 — CID 54455106

IUPAC3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)n(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIInChI=1S/C26H30N6O3/c1-3-5-10-23-24(25(33)34)30(16-6-4-2)26(35)31(23)17-19-12-14-20(15-13-19)21-9-7-8-11-22(21)32-18-27-28-29-32/h7-9,11-15,18H,3-6,10,16-17H2,1-2H3,(H,33,34)
InChIKeyWXQWUXYRECOQSY-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.18
Rot. Bonds11

About 3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 54455106) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID54455106
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)n(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIInChI=1S/C26H30N6O3/c1-3-5-10-23-24(25(33)34)30(16-6-4-2)26(35)31(23)17-19-12-14-20(15-13-19)21-9-7-8-11-22(21)32-18-27-28-29-32/h7-9,11-15,18H,3-6,10,16-17H2,1-2H3,(H,33,34)
InChIKeyWXQWUXYRECOQSY-UHFFFAOYSA-N
XLogP4.18
TPSA107.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-butyl-1-(2-phenylethyl)-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54270799
5-chloro-1-ethyl-4-propyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54155262
4-hexyl-1-pentanoyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54457223
5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid
CID 67910414
2-[4-[[5-butyl-4-(fluoromethyl)-2-oxo-3-pentylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741148
1-[2-[4-[[3-butyl-5-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]tetrazole
CID 139834989
2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741513
1-ethyl-4-(2-methylpropyl)-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54230312
1-benzoyl-4-but-3-ynyl-3-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 54278127
2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740080
3-phenyl-8-propyl-7-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54239507
2-[4-[(3-benzoyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741100

Frequently Asked Questions

What is the IUPAC name of 3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 54455106) is 3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1c(C(=O)O)n(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1.
What is the InChIKey of 3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is WXQWUXYRECOQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-3-5-10-23-24(25(33)34)30(16-6-4-2)26(35)31(23)17-19-12-14-20(15-13-19)21-9-7-8-11-22(21)32-18-27-28-29-32/h7-9,11-15,18H,3-6,10,16-17H2,1-2H3,(H,33,34).
What are the key properties of 3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 474.57 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 54455106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).