[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate

C15H12BrClN2O4 — CID 4850936

IUPAC[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate
SMILESO=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc(Br)o1
InChIInChI=1S/C15H12BrClN2O4/c16-13-4-3-12(23-13)15(21)22-8-14-18-10-2-1-9(17)7-11(10)19(14)5-6-20/h1-4,7,20H,5-6,8H2
InChIKeyNAVKECNZIXSCFY-UHFFFAOYSA-N
MW399.63 g/mol
LogP3.39
Rot. Bonds5

About [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate

[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate (PubChem CID 4850936) has the molecular formula C15H12BrClN2O4 and a molecular weight of 399.63 g/mol. Its IUPAC name is [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate
PubChem CID4850936
Molecular FormulaC15H12BrClN2O4
Molecular Weight399.63 g/mol
Exact Mass397.97
IUPAC Name[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate
SMILESO=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc(Br)o1
InChIInChI=1S/C15H12BrClN2O4/c16-13-4-3-12(23-13)15(21)22-8-14-18-10-2-1-9(17)7-11(10)19(14)5-6-20/h1-4,7,20H,5-6,8H2
InChIKeyNAVKECNZIXSCFY-UHFFFAOYSA-N
XLogP3.39
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate
CID 4829089
2-[6-chloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]ethanol
CID 9013564
[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 4794969
2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol
CID 8544229
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethanol
CID 28819102
3-[2-(2-aminoethyl)-6-chlorobenzimidazol-1-yl]propan-1-ol
CID 46308504
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]acetamide
CID 115470747
2-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]ethanol
CID 46308197
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-bromofuran-2-carboxylate
CID 8014044
2-[6-chloro-2-(4-chlorophenyl)benzimidazol-1-yl]ethanol
CID 10638406
(4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate
CID 1407236
2-(6-chloro-2-cyclohexylbenzimidazol-1-yl)ethanol
CID 46308180

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate?
The IUPAC name of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate (CID 4850936) is [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate.
What is the SMILES notation for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate?
The canonical SMILES for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate is O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc(Br)o1.
What is the InChIKey of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate?
The InChIKey is NAVKECNZIXSCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O4/c16-13-4-3-12(23-13)15(21)22-8-14-18-10-2-1-9(17)7-11(10)19(14)5-6-20/h1-4,7,20H,5-6,8H2.
What are the key properties of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate?
[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate has a molecular weight of 399.63 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate is sourced from PubChem (CID 4850936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).