4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one

C17H12Br2O2 — CID 22004777

IUPAC4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one
SMILESO=C1c2c(c(Br)c(Br)c3c2CCO3)CC1c1ccccc1
InChIInChI=1S/C17H12Br2O2/c18-14-12-8-11(9-4-2-1-3-5-9)16(20)13(12)10-6-7-21-17(10)15(14)19/h1-5,11H,6-8H2
InChIKeyLYKOXQGXOWGZBU-UHFFFAOYSA-N
MW408.09 g/mol
LogP4.67
Rot. Bonds1

About 4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one

4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one (PubChem CID 22004777) has the molecular formula C17H12Br2O2 and a molecular weight of 408.09 g/mol. Its IUPAC name is 4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one.

Molecular Properties

Compound Name4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one
PubChem CID22004777
Molecular FormulaC17H12Br2O2
Molecular Weight408.09 g/mol
Exact Mass405.92
IUPAC Name4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one
SMILESO=C1c2c(c(Br)c(Br)c3c2CCO3)CC1c1ccccc1
InChIInChI=1S/C17H12Br2O2/c18-14-12-8-11(9-4-2-1-3-5-9)16(20)13(12)10-6-7-21-17(10)15(14)19/h1-5,11H,6-8H2
InChIKeyLYKOXQGXOWGZBU-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
The IUPAC name of 4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one (CID 22004777) is 4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one.
What is the SMILES notation for 4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
The canonical SMILES for 4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one is O=C1c2c(c(Br)c(Br)c3c2CCO3)CC1c1ccccc1.
What is the InChIKey of 4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
The InChIKey is LYKOXQGXOWGZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2O2/c18-14-12-8-11(9-4-2-1-3-5-9)16(20)13(12)10-6-7-21-17(10)15(14)19/h1-5,11H,6-8H2.
What are the key properties of 4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one has a molecular weight of 408.09 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-7-phenyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one is sourced from PubChem (CID 22004777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).