7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran

C16H13Br2ClO — CID 104544050

IUPAC7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESClc1cc2c(c(C(Br)Cc3ccc(Br)cc3)c1)OCC2
InChIInChI=1S/C16H13Br2ClO/c17-12-3-1-10(2-4-12)7-15(18)14-9-13(19)8-11-5-6-20-16(11)14/h1-4,8-9,15H,5-7H2
InChIKeyKYVMPNCONPGGTE-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.72
Rot. Bonds3

About 7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran

7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran (PubChem CID 104544050) has the molecular formula C16H13Br2ClO and a molecular weight of 416.54 g/mol. Its IUPAC name is 7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran
PubChem CID104544050
Molecular FormulaC16H13Br2ClO
Molecular Weight416.54 g/mol
Exact Mass413.90
IUPAC Name7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran
SMILESClc1cc2c(c(C(Br)Cc3ccc(Br)cc3)c1)OCC2
InChIInChI=1S/C16H13Br2ClO/c17-12-3-1-10(2-4-12)7-15(18)14-9-13(19)8-11-5-6-20-16(11)14/h1-4,8-9,15H,5-7H2
InChIKeyKYVMPNCONPGGTE-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

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(4-chlorophenyl)ethanamine
CID 104545138
7-(1-bromo-3,3-dimethylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543990
1-(4-bromophenyl)-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylmethanamine
CID 104545501
7-(1-bromo-2-cyclobutylethyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 103166034
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(3,4-dimethylphenyl)ethanol
CID 104543207
5-bromo-7-[1-bromo-2-(2-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran
CID 104543644
7-(1-bromooctyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543944
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(4-methoxyphenyl)ethanol
CID 104543138
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 104545220
7-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 107992197
5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran
CID 104543474
(4-bromo-2-fluorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanol
CID 104543168

Frequently Asked Questions

What is the IUPAC name of 7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran (CID 104544050) is 7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran is Clc1cc2c(c(C(Br)Cc3ccc(Br)cc3)c1)OCC2.
What is the InChIKey of 7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran?
The InChIKey is KYVMPNCONPGGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClO/c17-12-3-1-10(2-4-12)7-15(18)14-9-13(19)8-11-5-6-20-16(11)14/h1-4,8-9,15H,5-7H2.
What are the key properties of 7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran?
7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-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 7-[1-bromo-2-(4-bromophenyl)ethyl]-5-chloro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104544050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).