2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid

C21H20O6 — CID 139721622

IUPAC2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid
SMILESCCOC(=O)C(CC)Oc1ccccc1-c1cc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C21H20O6/c1-3-16(21(24)25-4-2)26-18-8-6-5-7-15(18)19-12-14-11-13(20(22)23)9-10-17(14)27-19/h5-12,16H,3-4H2,1-2H3,(H,22,23)
InChIKeyDCYIDZUDSDJXJT-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.52
Rot. Bonds7

About 2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid

2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid (PubChem CID 139721622) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid
PubChem CID139721622
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid
SMILESCCOC(=O)C(CC)Oc1ccccc1-c1cc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C21H20O6/c1-3-16(21(24)25-4-2)26-18-8-6-5-7-15(18)19-12-14-11-13(20(22)23)9-10-17(14)27-19/h5-12,16H,3-4H2,1-2H3,(H,22,23)
InChIKeyDCYIDZUDSDJXJT-UHFFFAOYSA-N
XLogP4.52
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid?
The IUPAC name of 2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid (CID 139721622) is 2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid is CCOC(=O)C(CC)Oc1ccccc1-c1cc2cc(C(=O)O)ccc2o1.
What is the InChIKey of 2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid?
The InChIKey is DCYIDZUDSDJXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-3-16(21(24)25-4-2)26-18-8-6-5-7-15(18)19-12-14-11-13(20(22)23)9-10-17(14)27-19/h5-12,16H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid?
2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 139721622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).