ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate

C19H19BrN2O4 — CID 168555033

IUPACethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(-c2nc3ccccc3[nH]2)cc1OCC
InChIInChI=1S/C19H19BrN2O4/c1-3-24-16-9-12(19-21-14-7-5-6-8-15(14)22-19)13(20)10-17(16)26-11-18(23)25-4-2/h5-10H,3-4,11H2,1-2H3,(H,21,22)
InChIKeyRORPAECDIORLMF-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.33
Rot. Bonds7

About ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate

ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate (PubChem CID 168555033) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate
PubChem CID168555033
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Nameethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(-c2nc3ccccc3[nH]2)cc1OCC
InChIInChI=1S/C19H19BrN2O4/c1-3-24-16-9-12(19-21-14-7-5-6-8-15(14)22-19)13(20)10-17(16)26-11-18(23)25-4-2/h5-10H,3-4,11H2,1-2H3,(H,21,22)
InChIKeyRORPAECDIORLMF-UHFFFAOYSA-N
XLogP4.33
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 168555046
2-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-1H-benzimidazole
CID 168555036
ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate
CID 168554937
ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate
CID 168554935
methyl 2-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]acetate
CID 168554534
2-[5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]-N-phenylacetamide
CID 168552534
[5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
CID 168551579
2-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1H-benzimidazole
CID 168555028
N-(1H-benzimidazol-2-yl)-2-(2-bromo-4,5-diethoxyphenyl)acetamide
CID 27649615
2-(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)-1H-benzimidazole
CID 168555055
ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate
CID 45371599
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-ethoxy-4-methoxybenzamide
CID 134059402

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate (CID 168555033) is ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate is CCOC(=O)COc1cc(Br)c(-c2nc3ccccc3[nH]2)cc1OCC.
What is the InChIKey of ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate?
The InChIKey is RORPAECDIORLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-3-24-16-9-12(19-21-14-7-5-6-8-15(14)22-19)13(20)10-17(16)26-11-18(23)25-4-2/h5-10H,3-4,11H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate?
ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate has a molecular weight of 419.28 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1H-benzimidazol-2-yl)-5-bromo-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 168555033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).