ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate

C33H30BrClN2O5 — CID 18950967

IUPACethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OCC)n1Cc1ccc2oc(-c3ccccc3C(=O)OCc3ccccc3)c(Br)c2c1
InChIInChI=1S/C33H30BrClN2O5/c1-3-5-15-27-36-31(35)29(33(39)40-4-2)37(27)19-22-16-17-26-25(18-22)28(34)30(42-26)23-13-9-10-14-24(23)32(38)41-20-21-11-7-6-8-12-21/h6-14,16-18H,3-5,15,19-20H2,1-2H3
InChIKeyZLBONBKHDIWMNM-UHFFFAOYSA-N
MW649.97 g/mol
LogP8.64
Rot. Bonds11

About ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate

ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate (PubChem CID 18950967) has the molecular formula C33H30BrClN2O5 and a molecular weight of 649.97 g/mol. Its IUPAC name is ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
PubChem CID18950967
Molecular FormulaC33H30BrClN2O5
Molecular Weight649.97 g/mol
Exact Mass648.10
IUPAC Nameethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OCC)n1Cc1ccc2oc(-c3ccccc3C(=O)OCc3ccccc3)c(Br)c2c1
InChIInChI=1S/C33H30BrClN2O5/c1-3-5-15-27-36-31(35)29(33(39)40-4-2)37(27)19-22-16-17-26-25(18-22)28(34)30(42-26)23-13-9-10-14-24(23)32(38)41-20-21-11-7-6-8-12-21/h6-14,16-18H,3-5,15,19-20H2,1-2H3
InChIKeyZLBONBKHDIWMNM-UHFFFAOYSA-N
XLogP8.64
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.97
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate
CID 19026324
2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 19026323
ethyl 1-[3-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 88501200
tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate
CID 67941323
5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
CID 18950820
ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
CID 10027619
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
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-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-methyl-2-propylimidazole-4-carboxamide
CID 18950895
ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
CID 10008932
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-[[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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?
The IUPAC name of ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate (CID 18950967) is ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OCC)n1Cc1ccc2oc(-c3ccccc3C(=O)OCc3ccccc3)c(Br)c2c1.
What is the InChIKey of ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?
The InChIKey is ZLBONBKHDIWMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrClN2O5/c1-3-5-15-27-36-31(35)29(33(39)40-4-2)37(27)19-22-16-17-26-25(18-22)28(34)30(42-26)23-13-9-10-14-24(23)32(38)41-20-21-11-7-6-8-12-21/h6-14,16-18H,3-5,15,19-20H2,1-2H3.
What are the key properties of ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?
ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate has a molecular weight of 649.97 g/mol, XLogP of 8.64, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate is sourced from PubChem (CID 18950967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).