5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran

C16H13Br3O — CID 104543484

IUPAC5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(C(Br)c2cc(Br)cc3c2OCC3)cc1Br
InChIInChI=1S/C16H13Br3O/c1-9-2-3-10(7-14(9)18)15(19)13-8-12(17)6-11-4-5-20-16(11)13/h2-3,6-8,15H,4-5H2,1H3
InChIKeyRIVIWJMAOQHVNY-UHFFFAOYSA-N
MW460.99 g/mol
LogP5.94
Rot. Bonds2

About 5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran

5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 104543484) has the molecular formula C16H13Br3O and a molecular weight of 460.99 g/mol. Its IUPAC name is 5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID104543484
Molecular FormulaC16H13Br3O
Molecular Weight460.99 g/mol
Exact Mass457.85
IUPAC Name5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(C(Br)c2cc(Br)cc3c2OCC3)cc1Br
InChIInChI=1S/C16H13Br3O/c1-9-2-3-10(7-14(9)18)15(19)13-8-12(17)6-11-4-5-20-16(11)13/h2-3,6-8,15H,4-5H2,1H3
InChIKeyRIVIWJMAOQHVNY-UHFFFAOYSA-N
XLogP5.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.99
LogP ≤ 55.94
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-[bromo-(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543622
5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543584
5-bromo-7-[bromo-(3-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 113425206
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromo-2-methylphenyl)methanol
CID 104543001
5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 104543596
5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 104543607
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
1-(3-bromo-4-chlorophenyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methylmethanamine
CID 107998913
2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene
CID 81476813
5-bromo-7-[bromo-(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543561
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylphenyl)methanol
CID 104542859
5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543457

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 104543484) is 5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is Cc1ccc(C(Br)c2cc(Br)cc3c2OCC3)cc1Br.
What is the InChIKey of 5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is RIVIWJMAOQHVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br3O/c1-9-2-3-10(7-14(9)18)15(19)13-8-12(17)6-11-4-5-20-16(11)13/h2-3,6-8,15H,4-5H2,1H3.
What are the key properties of 5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 460.99 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).