[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate

C25H22BrClN6O3 — CID 67822751

IUPAC[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate
SMILESCCCCc1nc(Cl)c(CC(=O)OCc2ccc3oc(-c4ccccc4-c4nn[nH]n4)c(Br)c3c2)[nH]1
InChIInChI=1S/C25H22BrClN6O3/c1-2-3-8-20-28-18(24(27)29-20)12-21(34)35-13-14-9-10-19-17(11-14)22(26)23(36-19)15-6-4-5-7-16(15)25-30-32-33-31-25/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,28,29)(H,30,31,32,33)
InChIKeyXQXABAQSFVIRQF-UHFFFAOYSA-N
MW569.85 g/mol
LogP6.05
Rot. Bonds9

About [3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate

[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate (PubChem CID 67822751) has the molecular formula C25H22BrClN6O3 and a molecular weight of 569.85 g/mol. Its IUPAC name is [3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate.

Molecular Properties

Compound Name[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate
PubChem CID67822751
Molecular FormulaC25H22BrClN6O3
Molecular Weight569.85 g/mol
Exact Mass568.06
IUPAC Name[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate
SMILESCCCCc1nc(Cl)c(CC(=O)OCc2ccc3oc(-c4ccccc4-c4nn[nH]n4)c(Br)c3c2)[nH]1
InChIInChI=1S/C25H22BrClN6O3/c1-2-3-8-20-28-18(24(27)29-20)12-21(34)35-13-14-9-10-19-17(11-14)22(26)23(36-19)15-6-4-5-7-16(15)25-30-32-33-31-25/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,28,29)(H,30,31,32,33)
InChIKeyXQXABAQSFVIRQF-UHFFFAOYSA-N
XLogP6.05
TPSA122.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.85
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
CID 18950820
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
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
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
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
(2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid
CID 22859976
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
5-[2-[3-bromo-5-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
CID 19789850
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-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethoxy-5-methylimidazol-4-yl] hydrogen carbonate
CID 67619570
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate
CID 67697779
ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 18950967

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate?
The IUPAC name of [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) is [3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate.
What is the SMILES notation for [3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate?
The canonical SMILES for [3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate is CCCCc1nc(Cl)c(CC(=O)OCc2ccc3oc(-c4ccccc4-c4nn[nH]n4)c(Br)c3c2)[nH]1.
What is the InChIKey of [3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate?
The InChIKey is XQXABAQSFVIRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN6O3/c1-2-3-8-20-28-18(24(27)29-20)12-21(34)35-13-14-9-10-19-17(11-14)22(26)23(36-19)15-6-4-5-7-16(15)25-30-32-33-31-25/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,28,29)(H,30,31,32,33).
What are the key properties of [3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate?
[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate has a molecular weight of 569.85 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate is sourced from PubChem (CID 67822751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).