5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran

C18H18Br2O — CID 104543584

IUPAC5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(C)c(C(Br)c2cc(Br)cc3c2OCC3)c(C)c1
InChIInChI=1S/C18H18Br2O/c1-10-6-11(2)16(12(3)7-10)17(20)15-9-14(19)8-13-4-5-21-18(13)15/h6-9,17H,4-5H2,1-3H3
InChIKeyUKQSDEAVIZLLHH-UHFFFAOYSA-N
MW410.15 g/mol
LogP5.79
Rot. Bonds2

About 5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran

5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 104543584) has the molecular formula C18H18Br2O and a molecular weight of 410.15 g/mol. Its IUPAC name is 5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID104543584
Molecular FormulaC18H18Br2O
Molecular Weight410.15 g/mol
Exact Mass407.97
IUPAC Name5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(C)c(C(Br)c2cc(Br)cc3c2OCC3)c(C)c1
InChIInChI=1S/C18H18Br2O/c1-10-6-11(2)16(12(3)7-10)17(20)15-9-14(19)8-13-4-5-21-18(13)15/h6-9,17H,4-5H2,1-3H3
InChIKeyUKQSDEAVIZLLHH-UHFFFAOYSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.15
LogP ≤ 55.79
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-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543484
(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-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
5-bromo-7-[bromo-(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543622
5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543457
5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543341
5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran
CID 104543317
5-bromo-7-[bromo-(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543561
5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 104543607
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-methylphenyl)methanol
CID 104542859
5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543417

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 104543584) is 5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran is Cc1cc(C)c(C(Br)c2cc(Br)cc3c2OCC3)c(C)c1.
What is the InChIKey of 5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is UKQSDEAVIZLLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2O/c1-10-6-11(2)16(12(3)7-10)17(20)15-9-14(19)8-13-4-5-21-18(13)15/h6-9,17H,4-5H2,1-3H3.
What are the key properties of 5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 410.15 g/mol, XLogP of 5.79, 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-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).