1-benzofuran-2-ylmethyl 2-pentoxyacetate

C16H20O4 — CID 86871484

IUPAC1-benzofuran-2-ylmethyl 2-pentoxyacetate
SMILESCCCCCOCC(=O)OCc1cc2ccccc2o1
InChIInChI=1S/C16H20O4/c1-2-3-6-9-18-12-16(17)19-11-14-10-13-7-4-5-8-15(13)20-14/h4-5,7-8,10H,2-3,6,9,11-12H2,1H3
InChIKeyYGJPJZNLVZBOOX-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.68
Rot. Bonds8

About 1-benzofuran-2-ylmethyl 2-pentoxyacetate

1-benzofuran-2-ylmethyl 2-pentoxyacetate (PubChem CID 86871484) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-benzofuran-2-ylmethyl 2-pentoxyacetate.

Molecular Properties

Compound Name1-benzofuran-2-ylmethyl 2-pentoxyacetate
PubChem CID86871484
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-benzofuran-2-ylmethyl 2-pentoxyacetate
SMILESCCCCCOCC(=O)OCc1cc2ccccc2o1
InChIInChI=1S/C16H20O4/c1-2-3-6-9-18-12-16(17)19-11-14-10-13-7-4-5-8-15(13)20-14/h4-5,7-8,10H,2-3,6,9,11-12H2,1H3
InChIKeyYGJPJZNLVZBOOX-UHFFFAOYSA-N
XLogP3.68
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzofuran-2-ylmethyl 2-pentoxyacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylmethyl 2-pentoxyacetate?
The IUPAC name of 1-benzofuran-2-ylmethyl 2-pentoxyacetate (CID 86871484) is 1-benzofuran-2-ylmethyl 2-pentoxyacetate.
What is the SMILES notation for 1-benzofuran-2-ylmethyl 2-pentoxyacetate?
The canonical SMILES for 1-benzofuran-2-ylmethyl 2-pentoxyacetate is CCCCCOCC(=O)OCc1cc2ccccc2o1.
What is the InChIKey of 1-benzofuran-2-ylmethyl 2-pentoxyacetate?
The InChIKey is YGJPJZNLVZBOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-2-3-6-9-18-12-16(17)19-11-14-10-13-7-4-5-8-15(13)20-14/h4-5,7-8,10H,2-3,6,9,11-12H2,1H3.
What are the key properties of 1-benzofuran-2-ylmethyl 2-pentoxyacetate?
1-benzofuran-2-ylmethyl 2-pentoxyacetate has a molecular weight of 276.33 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylmethyl 2-pentoxyacetate is sourced from PubChem (CID 86871484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).