5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran

C15H11Br2IO — CID 114026295

IUPAC5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran
SMILESBrc1ccc(I)cc1C(Br)c1ccc2c(c1)COC2
InChIInChI=1S/C15H11Br2IO/c16-14-4-3-12(18)6-13(14)15(17)9-1-2-10-7-19-8-11(10)5-9/h1-6,15H,7-8H2
InChIKeyKFQYBTIXRBOXOD-UHFFFAOYSA-N
MW493.96 g/mol
LogP5.57
Rot. Bonds2

About 5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran

5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran (PubChem CID 114026295) has the molecular formula C15H11Br2IO and a molecular weight of 493.96 g/mol. Its IUPAC name is 5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran
PubChem CID114026295
Molecular FormulaC15H11Br2IO
Molecular Weight493.96 g/mol
Exact Mass491.82
IUPAC Name5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran
SMILESBrc1ccc(I)cc1C(Br)c1ccc2c(c1)COC2
InChIInChI=1S/C15H11Br2IO/c16-14-4-3-12(18)6-13(14)15(17)9-1-2-10-7-19-8-11(10)5-9/h1-6,15H,7-8H2
InChIKeyKFQYBTIXRBOXOD-UHFFFAOYSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran (CID 114026295) is 5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran is Brc1ccc(I)cc1C(Br)c1ccc2c(c1)COC2.
What is the InChIKey of 5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran?
The InChIKey is KFQYBTIXRBOXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2IO/c16-14-4-3-12(18)6-13(14)15(17)9-1-2-10-7-19-8-11(10)5-9/h1-6,15H,7-8H2.
What are the key properties of 5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran?
5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran has a molecular weight of 493.96 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-bromo-5-iodophenyl)methyl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 114026295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).