5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole

C23H19BrCl2N6O — CID 18950820

IUPAC5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
SMILESCCCCc1nc(Cl)c(Cl)n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
InChIInChI=1S/C23H19BrCl2N6O/c1-2-3-8-18-27-21(25)22(26)32(18)12-13-9-10-17-16(11-13)19(24)20(33-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H,28,29,30,31)
InChIKeyHJLDFGXRAWLTGC-UHFFFAOYSA-N
MW546.26 g/mol
LogP6.94
Rot. Bonds7

About 5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole

5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole (PubChem CID 18950820) has the molecular formula C23H19BrCl2N6O and a molecular weight of 546.26 g/mol. Its IUPAC name is 5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
PubChem CID18950820
Molecular FormulaC23H19BrCl2N6O
Molecular Weight546.26 g/mol
Exact Mass544.02
IUPAC Name5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
SMILESCCCCc1nc(Cl)c(Cl)n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
InChIInChI=1S/C23H19BrCl2N6O/c1-2-3-8-18-27-21(25)22(26)32(18)12-13-9-10-17-16(11-13)19(24)20(33-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H,28,29,30,31)
InChIKeyHJLDFGXRAWLTGC-UHFFFAOYSA-N
XLogP6.94
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.26
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-methyl-2-propylimidazole-4-carboxamide
CID 18950895
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 67907600
3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67893140
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid
CID 67892950
2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 67880873
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 19022818
[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate
CID 67822751
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethoxy-5-methylimidazol-4-yl] hydrogen carbonate
CID 67619570
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide
CID 19026329

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole (CID 18950820) is 5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole is CCCCc1nc(Cl)c(Cl)n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1.
What is the InChIKey of 5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
The InChIKey is HJLDFGXRAWLTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrCl2N6O/c1-2-3-8-18-27-21(25)22(26)32(18)12-13-9-10-17-16(11-13)19(24)20(33-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H,28,29,30,31).
What are the key properties of 5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole?
5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole has a molecular weight of 546.26 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole is sourced from PubChem (CID 18950820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).