2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran

C16H14BrClO2 — CID 63435447

IUPAC2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
SMILESCOc1ccc(C(Cl)C2Cc3ccccc3O2)c(Br)c1
InChIInChI=1S/C16H14BrClO2/c1-19-11-6-7-12(13(17)9-11)16(18)15-8-10-4-2-3-5-14(10)20-15/h2-7,9,15-16H,8H2,1H3
InChIKeyGJGCWRPYAGOVJF-UHFFFAOYSA-N
MW353.64 g/mol
LogP4.74
Rot. Bonds3

About 2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran

2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran (PubChem CID 63435447) has the molecular formula C16H14BrClO2 and a molecular weight of 353.64 g/mol. Its IUPAC name is 2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
PubChem CID63435447
Molecular FormulaC16H14BrClO2
Molecular Weight353.64 g/mol
Exact Mass351.99
IUPAC Name2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
SMILESCOc1ccc(C(Cl)C2Cc3ccccc3O2)c(Br)c1
InChIInChI=1S/C16H14BrClO2/c1-19-11-6-7-12(13(17)9-11)16(18)15-8-10-4-2-3-5-14(10)20-15/h2-7,9,15-16H,8H2,1H3
InChIKeyGJGCWRPYAGOVJF-UHFFFAOYSA-N
XLogP4.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.64
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran (CID 63435447) is 2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran is COc1ccc(C(Cl)C2Cc3ccccc3O2)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The InChIKey is GJGCWRPYAGOVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO2/c1-19-11-6-7-12(13(17)9-11)16(18)15-8-10-4-2-3-5-14(10)20-15/h2-7,9,15-16H,8H2,1H3.
What are the key properties of 2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran has a molecular weight of 353.64 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 63435447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).