5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran

C18H8Br2O2 — CID 18624240

IUPAC5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran
SMILESBrc1ccc2oc(C#Cc3cc4cc(Br)ccc4o3)cc2c1
InChIInChI=1S/C18H8Br2O2/c19-13-1-5-17-11(7-13)9-15(21-17)3-4-16-10-12-8-14(20)2-6-18(12)22-16/h1-2,5-10H
InChIKeyCQXRBQVANIFVKD-UHFFFAOYSA-N
MW416.07 g/mol
LogP6.10
Rot. Bonds

About 5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran

5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran (PubChem CID 18624240) has the molecular formula C18H8Br2O2 and a molecular weight of 416.07 g/mol. Its IUPAC name is 5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran.

Molecular Properties

Compound Name5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran
PubChem CID18624240
Molecular FormulaC18H8Br2O2
Molecular Weight416.07 g/mol
Exact Mass413.89
IUPAC Name5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran
SMILESBrc1ccc2oc(C#Cc3cc4cc(Br)ccc4o3)cc2c1
InChIInChI=1S/C18H8Br2O2/c19-13-1-5-17-11(7-13)9-15(21-17)3-4-16-10-12-8-14(20)2-6-18(12)22-16/h1-2,5-10H
InChIKeyCQXRBQVANIFVKD-UHFFFAOYSA-N
XLogP6.10
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.07
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran?
The IUPAC name of 5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran (CID 18624240) is 5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran.
What is the SMILES notation for 5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran?
The canonical SMILES for 5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran is Brc1ccc2oc(C#Cc3cc4cc(Br)ccc4o3)cc2c1.
What is the InChIKey of 5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran?
The InChIKey is CQXRBQVANIFVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Br2O2/c19-13-1-5-17-11(7-13)9-15(21-17)3-4-16-10-12-8-14(20)2-6-18(12)22-16/h1-2,5-10H.
What are the key properties of 5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran?
5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran has a molecular weight of 416.07 g/mol, XLogP of 6.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethynyl]-1-benzofuran is sourced from PubChem (CID 18624240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).