5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid

C16H18BrNO4 — CID 54583143

IUPAC5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)cc(OCCC3CCNCC3)c2o1
InChIInChI=1S/C16H18BrNO4/c17-12-7-11-8-14(16(19)20)22-15(11)13(9-12)21-6-3-10-1-4-18-5-2-10/h7-10,18H,1-6H2,(H,19,20)
InChIKeySIJKOQWJVVMYBK-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.66
Rot. Bonds5

About 5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid

5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid (PubChem CID 54583143) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is 5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid
PubChem CID54583143
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Name5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)cc(OCCC3CCNCC3)c2o1
InChIInChI=1S/C16H18BrNO4/c17-12-7-11-8-14(16(19)20)22-15(11)13(9-12)21-6-3-10-1-4-18-5-2-10/h7-10,18H,1-6H2,(H,19,20)
InChIKeySIJKOQWJVVMYBK-UHFFFAOYSA-N
XLogP3.66
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid (CID 54583143) is 5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(Br)cc(OCCC3CCNCC3)c2o1.
What is the InChIKey of 5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid?
The InChIKey is SIJKOQWJVVMYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c17-12-7-11-8-14(16(19)20)22-15(11)13(9-12)21-6-3-10-1-4-18-5-2-10/h7-10,18H,1-6H2,(H,19,20).
What are the key properties of 5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid?
5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid has a molecular weight of 368.23 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(2-piperidin-4-ylethoxy)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 54583143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).