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

C16H14Br2O — CID 81112440

IUPAC5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(Br)c(C(Br)c2ccc3c(c2)CCO3)c1
InChIInChI=1S/C16H14Br2O/c1-10-2-4-14(17)13(8-10)16(18)12-3-5-15-11(9-12)6-7-19-15/h2-5,8-9,16H,6-7H2,1H3
InChIKeyJCQSTAMACVQNCQ-UHFFFAOYSA-N
MW382.10 g/mol
LogP5.18
Rot. Bonds2

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

5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 81112440) has the molecular formula C16H14Br2O and a molecular weight of 382.10 g/mol. Its IUPAC name is 5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID81112440
Molecular FormulaC16H14Br2O
Molecular Weight382.10 g/mol
Exact Mass379.94
IUPAC Name5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(Br)c(C(Br)c2ccc3c(c2)CCO3)c1
InChIInChI=1S/C16H14Br2O/c1-10-2-4-14(17)13(8-10)16(18)12-3-5-15-11(9-12)6-7-19-15/h2-5,8-9,16H,6-7H2,1H3
InChIKeyJCQSTAMACVQNCQ-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.10
LogP ≤ 55.18
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-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81477363
5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 65278298
5-methyl-2,3-dihydro-1-benzofuran
CID 12725190
1-(2,5-dibromophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylmethanamine
CID 62200884
5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104661813
5-[bromo(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63439179
6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441059
5-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63442832
5-[bromo-(2,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61097885
5-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63429922
2,3-dihydro-1-benzofuran-5-yl-(2-methoxy-4-methylphenyl)methanamine
CID 106791668
5-[bromo-(2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61097281

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 81112440) is 5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is Cc1ccc(Br)c(C(Br)c2ccc3c(c2)CCO3)c1.
What is the InChIKey of 5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is JCQSTAMACVQNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O/c1-10-2-4-14(17)13(8-10)16(18)12-3-5-15-11(9-12)6-7-19-15/h2-5,8-9,16H,6-7H2,1H3.
What are the key properties of 5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 382.10 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 81112440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).