5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran

C16H13Br2ClO — CID 104543644

IUPAC5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran
SMILESClc1ccccc1CC(Br)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H13Br2ClO/c17-12-7-11-5-6-20-16(11)13(9-12)14(18)8-10-3-1-2-4-15(10)19/h1-4,7,9,14H,5-6,8H2
InChIKeyYHKRHQDQLLVCLF-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.72
Rot. Bonds3

About 5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran

5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran (PubChem CID 104543644) has the molecular formula C16H13Br2ClO and a molecular weight of 416.54 g/mol. Its IUPAC name is 5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran
PubChem CID104543644
Molecular FormulaC16H13Br2ClO
Molecular Weight416.54 g/mol
Exact Mass413.90
IUPAC Name5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran
SMILESClc1ccccc1CC(Br)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H13Br2ClO/c17-12-7-11-5-6-20-16(11)13(9-12)14(18)8-10-3-1-2-4-15(10)19/h1-4,7,9,14H,5-6,8H2
InChIKeyYHKRHQDQLLVCLF-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-7-[chloro-(2,6-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543305
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-chlorophenyl)methyl]ethanamine
CID 104541804
7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544050
5-bromo-7-(1-bromo-2-cyclopropylethyl)-2,3-dihydro-1-benzofuran
CID 104543568
5-bromo-7-[bromo-(3-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 113425206
5-bromo-7-(1-bromo-2-cyclobutylethyl)-2,3-dihydro-1-benzofuran
CID 103166030
5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543301
5-bromo-7-[bromo-(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543561
5-bromo-7-[chloro-(3,4-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543401
2-(2-chlorophenyl)-1-(2,3-dihydro-1-benzofuran-7-yl)-N-methylethanamine
CID 114745177
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
5-bromo-7-[1-chloro-2-(2,4-difluorophenyl)ethyl]-2,3-dihydro-1-benzofuran
CID 104543299

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran (CID 104543644) is 5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran is Clc1ccccc1CC(Br)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran?
The InChIKey is YHKRHQDQLLVCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClO/c17-12-7-11-5-6-20-16(11)13(9-12)14(18)8-10-3-1-2-4-15(10)19/h1-4,7,9,14H,5-6,8H2.
What are the key properties of 5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran has a molecular weight of 416.54 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).