3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid

C13H13NO4 — CID 69410961

IUPAC3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid
SMILESCC(=O)NCCc1coc2ccc(C(=O)O)cc12
InChIInChI=1S/C13H13NO4/c1-8(15)14-5-4-10-7-18-12-3-2-9(13(16)17)6-11(10)12/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyFKKJNRHCGRJGMY-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.81
Rot. Bonds4

About 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid

3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid (PubChem CID 69410961) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid
PubChem CID69410961
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid
SMILESCC(=O)NCCc1coc2ccc(C(=O)O)cc12
InChIInChI=1S/C13H13NO4/c1-8(15)14-5-4-10-7-18-12-3-2-9(13(16)17)6-11(10)12/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyFKKJNRHCGRJGMY-UHFFFAOYSA-N
XLogP1.81
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[4-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]phenyl]benzoate
CID 69411543
2-(5-iodo-1-benzofuran-3-yl)ethylcarbamic acid
CID 70922156
3-(piperidin-1-ylmethyl)-1-benzofuran-5-carboxylic acid
CID 117174366
3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid
CID 117177757
3-(morpholin-4-ylmethyl)-1-benzofuran-5-carboxylic acid
CID 117174369
[3-(2-benzamidoethyl)-1-benzofuran-5-yl]carbamic acid
CID 141014221
N-[2-(5-hydroxy-1-benzofuran-3-yl)ethyl]-2-phenylacetamide
CID 15354942
3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid
CID 117174375
N-[2-(5-cyclopropyl-1-benzofuran-3-yl)ethyl]propanamide
CID 21460979
N-[2-(5-butyl-1-benzofuran-3-yl)ethyl]pentanamide
CID 21460962
N-[2-(5-hydroxy-1-benzofuran-3-yl)ethyl]cyclopropanecarboxamide
CID 18007934
3-formyl-1-benzofuran-5-carboxylic acid
CID 82404275

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid (CID 69410961) is 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid is CC(=O)NCCc1coc2ccc(C(=O)O)cc12.
What is the InChIKey of 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid?
The InChIKey is FKKJNRHCGRJGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(15)14-5-4-10-7-18-12-3-2-9(13(16)17)6-11(10)12/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid?
3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 69410961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).