ethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate

C15H16Br2O3 — CID 91024835

IUPACethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate
SMILESCCOC(=O)CC1CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C15H16Br2O3/c1-2-19-11(18)7-8-3-4-9-12(8)10-5-6-20-15(10)14(17)13(9)16/h8H,2-7H2,1H3
InChIKeyNFQNLVKZYGVZEX-UHFFFAOYSA-N
MW404.10 g/mol
LogP4.13
Rot. Bonds3

About ethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate

ethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate (PubChem CID 91024835) has the molecular formula C15H16Br2O3 and a molecular weight of 404.10 g/mol. Its IUPAC name is ethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate
PubChem CID91024835
Molecular FormulaC15H16Br2O3
Molecular Weight404.10 g/mol
Exact Mass401.95
IUPAC Nameethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate
SMILESCCOC(=O)CC1CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C15H16Br2O3/c1-2-19-11(18)7-8-3-4-9-12(8)10-5-6-20-15(10)14(17)13(9)16/h8H,2-7H2,1H3
InChIKeyNFQNLVKZYGVZEX-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.10
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate?
The IUPAC name of ethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate (CID 91024835) is ethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate.
What is the SMILES notation for ethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate?
The canonical SMILES for ethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate is CCOC(=O)CC1CCc2c(Br)c(Br)c3c(c21)CCO3.
What is the InChIKey of ethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate?
The InChIKey is NFQNLVKZYGVZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2O3/c1-2-19-11(18)7-8-3-4-9-12(8)10-5-6-20-15(10)14(17)13(9)16/h8H,2-7H2,1H3.
What are the key properties of ethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate?
ethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate has a molecular weight of 404.10 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dibromo-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)acetate is sourced from PubChem (CID 91024835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).