[3-(acetamidomethyl)-1-benzofuran-7-yl] acetate

C13H13NO4 — CID 18351826

IUPAC[3-(acetamidomethyl)-1-benzofuran-7-yl] acetate
SMILESCC(=O)NCc1coc2c(OC(C)=O)cccc12
InChIInChI=1S/C13H13NO4/c1-8(15)14-6-10-7-17-13-11(10)4-3-5-12(13)18-9(2)16/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyNPISKPKNBWAIQA-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.99
Rot. Bonds3

About [3-(acetamidomethyl)-1-benzofuran-7-yl] acetate

[3-(acetamidomethyl)-1-benzofuran-7-yl] acetate (PubChem CID 18351826) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is [3-(acetamidomethyl)-1-benzofuran-7-yl] acetate.

Molecular Properties

Compound Name[3-(acetamidomethyl)-1-benzofuran-7-yl] acetate
PubChem CID18351826
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name[3-(acetamidomethyl)-1-benzofuran-7-yl] acetate
SMILESCC(=O)NCc1coc2c(OC(C)=O)cccc12
InChIInChI=1S/C13H13NO4/c1-8(15)14-6-10-7-17-13-11(10)4-3-5-12(13)18-9(2)16/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyNPISKPKNBWAIQA-UHFFFAOYSA-N
XLogP1.99
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(acetamidomethyl)-1-benzofuran-7-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[[(2-phenoxyacetyl)amino]methyl]-1-benzofuran-7-yl]oxy]acetate
CID 18351719
[3-(2-acetamidoethyl)-1H-indol-7-yl] acetate
CID 169222521
2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351575
(3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one
CID 146448333
[4-(acetamidomethyl)phenyl] acetate
CID 15576450
2-[[3-(benzenesulfonamidomethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 15908539
1-(7-methoxy-1-benzofuran-3-yl)-3,3-dimethylbutan-2-one
CID 146470701
ethyl 2-(7-methoxy-1-benzofuran-3-yl)acetate
CID 22734085
2-(7-methoxy-1-benzofuran-3-yl)ethanol
CID 22662935
N-[(2,6-dimethoxyphenyl)methyl]acetamide
CID 18718180
(3,8-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929557
triphenylen-1-yl acetate
CID 87276472

Frequently Asked Questions

What is the IUPAC name of [3-(acetamidomethyl)-1-benzofuran-7-yl] acetate?
The IUPAC name of [3-(acetamidomethyl)-1-benzofuran-7-yl] acetate (CID 18351826) is [3-(acetamidomethyl)-1-benzofuran-7-yl] acetate.
What is the SMILES notation for [3-(acetamidomethyl)-1-benzofuran-7-yl] acetate?
The canonical SMILES for [3-(acetamidomethyl)-1-benzofuran-7-yl] acetate is CC(=O)NCc1coc2c(OC(C)=O)cccc12.
What is the InChIKey of [3-(acetamidomethyl)-1-benzofuran-7-yl] acetate?
The InChIKey is NPISKPKNBWAIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(15)14-6-10-7-17-13-11(10)4-3-5-12(13)18-9(2)16/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of [3-(acetamidomethyl)-1-benzofuran-7-yl] acetate?
[3-(acetamidomethyl)-1-benzofuran-7-yl] acetate has a molecular weight of 247.25 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetamidomethyl)-1-benzofuran-7-yl] acetate is sourced from PubChem (CID 18351826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).