methyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate

C15H11BrO3 — CID 4907957

IUPACmethyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate
SMILESCOC(=O)Cc1c(Br)oc2ccc3ccccc3c12
InChIInChI=1S/C15H11BrO3/c1-18-13(17)8-11-14-10-5-3-2-4-9(10)6-7-12(14)19-15(11)16/h2-7H,8H2,1H3
InChIKeyACYAEXAHQINSEK-UHFFFAOYSA-N
MW319.15 g/mol
LogP4.06
Rot. Bonds2

About methyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate

methyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate (PubChem CID 4907957) has the molecular formula C15H11BrO3 and a molecular weight of 319.15 g/mol. Its IUPAC name is methyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate
PubChem CID4907957
Molecular FormulaC15H11BrO3
Molecular Weight319.15 g/mol
Exact Mass317.99
IUPAC Namemethyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate
SMILESCOC(=O)Cc1c(Br)oc2ccc3ccccc3c12
InChIInChI=1S/C15H11BrO3/c1-18-13(17)8-11-14-10-5-3-2-4-9(10)6-7-12(14)19-15(11)16/h2-7H,8H2,1H3
InChIKeyACYAEXAHQINSEK-UHFFFAOYSA-N
XLogP4.06
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate?
The IUPAC name of methyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate (CID 4907957) is methyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate.
What is the SMILES notation for methyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate?
The canonical SMILES for methyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate is COC(=O)Cc1c(Br)oc2ccc3ccccc3c12.
What is the InChIKey of methyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate?
The InChIKey is ACYAEXAHQINSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO3/c1-18-13(17)8-11-14-10-5-3-2-4-9(10)6-7-12(14)19-15(11)16/h2-7H,8H2,1H3.
What are the key properties of methyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate?
methyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate has a molecular weight of 319.15 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromobenzo[e][1]benzofuran-1-yl)acetate is sourced from PubChem (CID 4907957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).