ethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate

C15H14Br2O3 — CID 91506031

IUPACethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate
SMILESCCOC(=O)C=C1CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C15H14Br2O3/c1-2-19-11(18)7-8-3-4-9-12(8)10-5-6-20-15(10)14(17)13(9)16/h7H,2-6H2,1H3
InChIKeyZYYVTKBUADKUHM-UHFFFAOYSA-N
MW402.08 g/mol
LogP4.04
Rot. Bonds2

About ethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate

ethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate (PubChem CID 91506031) has the molecular formula C15H14Br2O3 and a molecular weight of 402.08 g/mol. Its IUPAC name is ethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate
PubChem CID91506031
Molecular FormulaC15H14Br2O3
Molecular Weight402.08 g/mol
Exact Mass399.93
IUPAC Nameethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate
SMILESCCOC(=O)C=C1CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C15H14Br2O3/c1-2-19-11(18)7-8-3-4-9-12(8)10-5-6-20-15(10)14(17)13(9)16/h7H,2-6H2,1H3
InChIKeyZYYVTKBUADKUHM-UHFFFAOYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.08
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(6,7-dibromo-2,3-dihydro-1-benzofuran-5-YL)propanoate
CID 10937718
4,5-Dibromo-1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-one
CID 11727281
Dibromo-meo-trimethyl-11-oxa-tricyclo(6.2.1.0(2,7))undeca-2(7),3,5,9-tetraene
CID 4461902
(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetamide
CID 46200907
[(8S)-4,5-dibromo-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]acetonitrile
CID 46200909
(2E)-(4,5-dibromo-1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-ylidene)acetonitrile
CID 46200910
8-Bromo-7-methylidene-2,3,5,6-tetrahydrocyclopenta[f][1]benzofuran
CID 57615078
(E)-3-(6,7-dibromo-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid
CID 57615083
[(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]azanium
CID 59371871
(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-ylidene)ethanamine
CID 59371872
(2E)-2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride
CID 68602255
2-(4,5-Dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride
CID 68602256

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate?
The IUPAC name of ethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate (CID 91506031) is ethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate.
What is the SMILES notation for ethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate?
The canonical SMILES for ethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate is CCOC(=O)C=C1CCc2c(Br)c(Br)c3c(c21)CCO3.
What is the InChIKey of ethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate?
The InChIKey is ZYYVTKBUADKUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2O3/c1-2-19-11(18)7-8-3-4-9-12(8)10-5-6-20-15(10)14(17)13(9)16/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate?
ethyl 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate has a molecular weight of 402.08 g/mol, XLogP of 4.04, 2 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-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetate is sourced from PubChem (CID 91506031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).