methyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate

C13H12O5 — CID 619081

IUPACmethyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate
SMILESCOC(=O)COc1ccc2occ(C(C)=O)c2c1
InChIInChI=1S/C13H12O5/c1-8(14)11-6-18-12-4-3-9(5-10(11)12)17-7-13(15)16-2/h3-6H,7H2,1-2H3
InChIKeyXADGLWVTZIGJQN-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.19
Rot. Bonds4

About methyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate

methyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate (PubChem CID 619081) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is methyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate
PubChem CID619081
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Namemethyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate
SMILESCOC(=O)COc1ccc2occ(C(C)=O)c2c1
InChIInChI=1S/C13H12O5/c1-8(14)11-6-18-12-4-3-9(5-10(11)12)17-7-13(15)16-2/h3-6H,7H2,1-2H3
InChIKeyXADGLWVTZIGJQN-UHFFFAOYSA-N
XLogP2.19
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate?
The IUPAC name of methyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate (CID 619081) is methyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate?
The canonical SMILES for methyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate is COC(=O)COc1ccc2occ(C(C)=O)c2c1.
What is the InChIKey of methyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate?
The InChIKey is XADGLWVTZIGJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-8(14)11-6-18-12-4-3-9(5-10(11)12)17-7-13(15)16-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate?
methyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate has a molecular weight of 248.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-acetyl-1-benzofuran-5-yl)oxy]acetate is sourced from PubChem (CID 619081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).