(5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate

C13H15BrO3 — CID 15161745

IUPAC(5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate
SMILESCCc1cc(Br)cc2c1OC(COC(C)=O)C2
InChIInChI=1S/C13H15BrO3/c1-3-9-4-11(14)5-10-6-12(17-13(9)10)7-16-8(2)15/h4-5,12H,3,6-7H2,1-2H3
InChIKeyHQRNKQZRYLGSBK-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.88
Rot. Bonds3

About (5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate

(5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate (PubChem CID 15161745) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is (5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate
PubChem CID15161745
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name(5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate
SMILESCCc1cc(Br)cc2c1OC(COC(C)=O)C2
InChIInChI=1S/C13H15BrO3/c1-3-9-4-11(14)5-10-6-12(17-13(9)10)7-16-8(2)15/h4-5,12H,3,6-7H2,1-2H3
InChIKeyHQRNKQZRYLGSBK-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate 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 (5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate?
The IUPAC name of (5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate (CID 15161745) is (5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate.
What is the SMILES notation for (5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate?
The canonical SMILES for (5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate is CCc1cc(Br)cc2c1OC(COC(C)=O)C2.
What is the InChIKey of (5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate?
The InChIKey is HQRNKQZRYLGSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-3-9-4-11(14)5-10-6-12(17-13(9)10)7-16-8(2)15/h4-5,12H,3,6-7H2,1-2H3.
What are the key properties of (5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate?
(5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate has a molecular weight of 299.16 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-7-ethyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate is sourced from PubChem (CID 15161745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).