3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

C16H14Br2O3 — CID 63435532

IUPAC3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccc(Br)cc1C(Br)C1COc2ccccc2O1
InChIInChI=1S/C16H14Br2O3/c1-19-12-7-6-10(17)8-11(12)16(18)15-9-20-13-4-2-3-5-14(13)21-15/h2-8,15-16H,9H2,1H3
InChIKeyICCLKPDIXXHTCN-UHFFFAOYSA-N
MW414.09 g/mol
LogP4.73
Rot. Bonds3

About 3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63435532) has the molecular formula C16H14Br2O3 and a molecular weight of 414.09 g/mol. Its IUPAC name is 3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63435532
Molecular FormulaC16H14Br2O3
Molecular Weight414.09 g/mol
Exact Mass411.93
IUPAC Name3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccc(Br)cc1C(Br)C1COc2ccccc2O1
InChIInChI=1S/C16H14Br2O3/c1-19-12-7-6-10(17)8-11(12)16(18)15-9-20-13-4-2-3-5-14(13)21-15/h2-8,15-16H,9H2,1H3
InChIKeyICCLKPDIXXHTCN-UHFFFAOYSA-N
XLogP4.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.09
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-(2-methoxy-5-methylphenyl)methanamine
CID 43626167
2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63442871
(3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 43131074
4-bromo-2-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-1-methoxybenzene
CID 66476577
(3R)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7697200
3-[bromo-(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438642
(5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43148998
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63442838
3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 103396536
3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63440742
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 63435532) is 3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is COc1ccc(Br)cc1C(Br)C1COc2ccccc2O1.
What is the InChIKey of 3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ICCLKPDIXXHTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O3/c1-19-12-7-6-10(17)8-11(12)16(18)15-9-20-13-4-2-3-5-14(13)21-15/h2-8,15-16H,9H2,1H3.
What are the key properties of 3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 414.09 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63435532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).