6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine

C16H16Br2O3 — CID 65152583

IUPAC6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1oc(C)c(C(Br)c2cc3c(cc2Br)OCCO3)c1C
InChIInChI=1S/C16H16Br2O3/c1-8-9(2)21-10(3)15(8)16(18)11-6-13-14(7-12(11)17)20-5-4-19-13/h6-7,16H,4-5H2,1-3H3
InChIKeyZQHHSYRTOANZDN-UHFFFAOYSA-N
MW416.11 g/mol
LogP5.22
Rot. Bonds2

About 6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine

6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 65152583) has the molecular formula C16H16Br2O3 and a molecular weight of 416.11 g/mol. Its IUPAC name is 6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID65152583
Molecular FormulaC16H16Br2O3
Molecular Weight416.11 g/mol
Exact Mass413.95
IUPAC Name6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1oc(C)c(C(Br)c2cc3c(cc2Br)OCCO3)c1C
InChIInChI=1S/C16H16Br2O3/c1-8-9(2)21-10(3)15(8)16(18)11-6-13-14(7-12(11)17)20-5-4-19-13/h6-7,16H,4-5H2,1-3H3
InChIKeyZQHHSYRTOANZDN-UHFFFAOYSA-N
XLogP5.22
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.11
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[bromo-(2,5-dibromophenyl)methyl]-2,4,5-trimethylfuran
CID 65152041
6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441059
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
3-[bromo-(2,4,5-trifluorophenyl)methyl]-2,4,5-trimethylfuran
CID 103304126
7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441237
6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107991736
7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441682
6-bromo-7-[bromo-(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441147
6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441639
6-bromo-7-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441557
6-bromo-7-[bromo-(4-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441600
7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106689094

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 65152583) is 6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine is Cc1oc(C)c(C(Br)c2cc3c(cc2Br)OCCO3)c1C.
What is the InChIKey of 6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ZQHHSYRTOANZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O3/c1-8-9(2)21-10(3)15(8)16(18)11-6-13-14(7-12(11)17)20-5-4-19-13/h6-7,16H,4-5H2,1-3H3.
What are the key properties of 6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 416.11 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[bromo-(2,4,5-trimethylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 65152583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).