ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate

C18H17BrN2O3 — CID 168554937

IUPACethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(Br)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C18H17BrN2O3/c1-2-23-17(22)9-10-24-16-8-7-12(19)11-13(16)18-20-14-5-3-4-6-15(14)21-18/h3-8,11H,2,9-10H2,1H3,(H,20,21)
InChIKeyDCSJOARKURDZFF-UHFFFAOYSA-N
MW389.25 g/mol
LogP4.32
Rot. Bonds6

About ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate

ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate (PubChem CID 168554937) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate
PubChem CID168554937
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Nameethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(Br)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C18H17BrN2O3/c1-2-23-17(22)9-10-24-16-8-7-12(19)11-13(16)18-20-14-5-3-4-6-15(14)21-18/h3-8,11H,2,9-10H2,1H3,(H,20,21)
InChIKeyDCSJOARKURDZFF-UHFFFAOYSA-N
XLogP4.32
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate?
The IUPAC name of ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate (CID 168554937) is ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate.
What is the SMILES notation for ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate?
The canonical SMILES for ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate is CCOC(=O)CCOc1ccc(Br)cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate?
The InChIKey is DCSJOARKURDZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-2-23-17(22)9-10-24-16-8-7-12(19)11-13(16)18-20-14-5-3-4-6-15(14)21-18/h3-8,11H,2,9-10H2,1H3,(H,20,21).
What are the key properties of ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate?
ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate has a molecular weight of 389.25 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]propanoate is sourced from PubChem (CID 168554937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).