5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran

C16H13Br2ClO — CID 104543457

IUPAC5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(Br)c(C(Cl)c2cc(Br)cc3c2OCC3)c1
InChIInChI=1S/C16H13Br2ClO/c1-9-2-3-14(18)12(6-9)15(19)13-8-11(17)7-10-4-5-20-16(10)13/h2-3,6-8,15H,4-5H2,1H3
InChIKeyILWAVKATZOZBGL-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.78
Rot. Bonds2

About 5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran

5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran (PubChem CID 104543457) has the molecular formula C16H13Br2ClO and a molecular weight of 416.54 g/mol. Its IUPAC name is 5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
PubChem CID104543457
Molecular FormulaC16H13Br2ClO
Molecular Weight416.54 g/mol
Exact Mass413.90
IUPAC Name5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(Br)c(C(Cl)c2cc(Br)cc3c2OCC3)c1
InChIInChI=1S/C16H13Br2ClO/c1-9-2-3-14(18)12(6-9)15(19)13-8-11(17)7-10-4-5-20-16(10)13/h2-3,6-8,15H,4-5H2,1H3
InChIKeyILWAVKATZOZBGL-UHFFFAOYSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.78
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-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2-bromo-5-methylphenyl)-N-methylmethanamine
CID 104541780
5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran
CID 104543474
5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543417
5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543301
5-bromo-7-[chloro-(2,6-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543305
5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran
CID 104543317
5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543341
5-bromo-7-[chloro-(3,4-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543401
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543584
7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran
CID 114279867
5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543484

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran (CID 104543457) is 5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran is Cc1ccc(Br)c(C(Cl)c2cc(Br)cc3c2OCC3)c1.
What is the InChIKey of 5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The InChIKey is ILWAVKATZOZBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClO/c1-9-2-3-14(18)12(6-9)15(19)13-8-11(17)7-10-4-5-20-16(10)13/h2-3,6-8,15H,4-5H2,1H3.
What are the key properties of 5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran has a molecular weight of 416.54 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).