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

C17H16Br2O2 — CID 104661813

IUPAC5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCCOc1ccc(C(Br)c2ccc3c(c2)CCO3)cc1Br
InChIInChI=1S/C17H16Br2O2/c1-2-20-16-6-4-13(10-14(16)18)17(19)12-3-5-15-11(9-12)7-8-21-15/h3-6,9-10,17H,2,7-8H2,1H3
InChIKeyWCRWMJYBFQWNKA-UHFFFAOYSA-N
MW412.12 g/mol
LogP5.27
Rot. Bonds4

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

5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 104661813) has the molecular formula C17H16Br2O2 and a molecular weight of 412.12 g/mol. Its IUPAC name is 5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID104661813
Molecular FormulaC17H16Br2O2
Molecular Weight412.12 g/mol
Exact Mass409.95
IUPAC Name5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCCOc1ccc(C(Br)c2ccc3c(c2)CCO3)cc1Br
InChIInChI=1S/C17H16Br2O2/c1-2-20-16-6-4-13(10-14(16)18)17(19)12-3-5-15-11(9-12)7-8-21-15/h3-6,9-10,17H,2,7-8H2,1H3
InChIKeyWCRWMJYBFQWNKA-UHFFFAOYSA-N
XLogP5.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.12
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63442832
5-[bromo-(2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61097281
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
CID 104661812
5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81112440
2,3-dihydro-1-benzofuran-5-yl-(2-ethoxyphenyl)methanol
CID 61100079
1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene
CID 104661793
5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81284360
5-[bromo-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 79084281
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
5-[bromo(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63439179
5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 65278298

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 104661813) is 5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran is CCOc1ccc(C(Br)c2ccc3c(c2)CCO3)cc1Br.
What is the InChIKey of 5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is WCRWMJYBFQWNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O2/c1-2-20-16-6-4-13(10-14(16)18)17(19)12-3-5-15-11(9-12)7-8-21-15/h3-6,9-10,17H,2,7-8H2,1H3.
What are the key properties of 5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 412.12 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104661813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).