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

C15H11BrClIO — CID 114033434

IUPAC5-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran
SMILESClC(c1ccc2c(c1)COC2)c1cc(Br)ccc1I
InChIInChI=1S/C15H11BrClIO/c16-12-3-4-14(18)13(6-12)15(17)9-1-2-10-7-19-8-11(10)5-9/h1-6,15H,7-8H2
InChIKeyJOICZBFWDYHHSL-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.41
Rot. Bonds2

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

5-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran (PubChem CID 114033434) has the molecular formula C15H11BrClIO and a molecular weight of 449.51 g/mol. Its IUPAC name is 5-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran
PubChem CID114033434
Molecular FormulaC15H11BrClIO
Molecular Weight449.51 g/mol
Exact Mass447.87
IUPAC Name5-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran
SMILESClC(c1ccc2c(c1)COC2)c1cc(Br)ccc1I
InChIInChI=1S/C15H11BrClIO/c16-12-3-4-14(18)13(6-12)15(17)9-1-2-10-7-19-8-11(10)5-9/h1-6,15H,7-8H2
InChIKeyJOICZBFWDYHHSL-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.41
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-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran (CID 114033434) is 5-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran is ClC(c1ccc2c(c1)COC2)c1cc(Br)ccc1I.
What is the InChIKey of 5-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran?
The InChIKey is JOICZBFWDYHHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClIO/c16-12-3-4-14(18)13(6-12)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-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran?
5-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran has a molecular weight of 449.51 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-iodophenyl)-chloromethyl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 114033434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).