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

C15H16BrNO4 — CID 54581154

IUPAC5-bromo-7-(piperidin-4-ylmethoxy)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)cc(OCC3CCNCC3)c2o1
InChIInChI=1S/C15H16BrNO4/c16-11-5-10-6-13(15(18)19)21-14(10)12(7-11)20-8-9-1-3-17-4-2-9/h5-7,9,17H,1-4,8H2,(H,18,19)
InChIKeyFKXULRCNBDSLOP-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.27
Rot. Bonds4

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

5-bromo-7-(piperidin-4-ylmethoxy)-1-benzofuran-2-carboxylic acid (PubChem CID 54581154) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 5-bromo-7-(piperidin-4-ylmethoxy)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-7-(piperidin-4-ylmethoxy)-1-benzofuran-2-carboxylic acid
PubChem CID54581154
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name5-bromo-7-(piperidin-4-ylmethoxy)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)cc(OCC3CCNCC3)c2o1
InChIInChI=1S/C15H16BrNO4/c16-11-5-10-6-13(15(18)19)21-14(10)12(7-11)20-8-9-1-3-17-4-2-9/h5-7,9,17H,1-4,8H2,(H,18,19)
InChIKeyFKXULRCNBDSLOP-UHFFFAOYSA-N
XLogP3.27
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(piperidin-4-ylmethoxy)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-bromo-7-(piperidin-4-ylmethoxy)-1-benzofuran-2-carboxylic acid (CID 54581154) is 5-bromo-7-(piperidin-4-ylmethoxy)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-bromo-7-(piperidin-4-ylmethoxy)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-bromo-7-(piperidin-4-ylmethoxy)-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(Br)cc(OCC3CCNCC3)c2o1.
What is the InChIKey of 5-bromo-7-(piperidin-4-ylmethoxy)-1-benzofuran-2-carboxylic acid?
The InChIKey is FKXULRCNBDSLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c16-11-5-10-6-13(15(18)19)21-14(10)12(7-11)20-8-9-1-3-17-4-2-9/h5-7,9,17H,1-4,8H2,(H,18,19).
What are the key properties of 5-bromo-7-(piperidin-4-ylmethoxy)-1-benzofuran-2-carboxylic acid?
5-bromo-7-(piperidin-4-ylmethoxy)-1-benzofuran-2-carboxylic acid has a molecular weight of 354.20 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(piperidin-4-ylmethoxy)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 54581154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).