methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate

C21H20O5 — CID 139697202

IUPACmethyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate
SMILESCCc1oc2ccccc2c1C(=O)c1ccc(OCC(=O)OC)c(C)c1
InChIInChI=1S/C21H20O5/c1-4-16-20(15-7-5-6-8-18(15)26-16)21(23)14-9-10-17(13(2)11-14)25-12-19(22)24-3/h5-11H,4,12H2,1-3H3
InChIKeyLJUOLKZQNHHXNE-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.09
Rot. Bonds6

About methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate

methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate (PubChem CID 139697202) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate
PubChem CID139697202
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Namemethyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate
SMILESCCc1oc2ccccc2c1C(=O)c1ccc(OCC(=O)OC)c(C)c1
InChIInChI=1S/C21H20O5/c1-4-16-20(15-7-5-6-8-18(15)26-16)21(23)14-9-10-17(13(2)11-14)25-12-19(22)24-3/h5-11H,4,12H2,1-3H3
InChIKeyLJUOLKZQNHHXNE-UHFFFAOYSA-N
XLogP4.09
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate (CID 139697202) is methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate is CCc1oc2ccccc2c1C(=O)c1ccc(OCC(=O)OC)c(C)c1.
What is the InChIKey of methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate?
The InChIKey is LJUOLKZQNHHXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-4-16-20(15-7-5-6-8-18(15)26-16)21(23)14-9-10-17(13(2)11-14)25-12-19(22)24-3/h5-11H,4,12H2,1-3H3.
What are the key properties of methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate?
methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate has a molecular weight of 352.39 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2-methylphenoxy]acetate is sourced from PubChem (CID 139697202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).