magnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide

C47H73B2Br2F3MgO12 — CID 158152270

IUPACmagnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide
SMILESC.C.C1CCOC1.COB(OC)OC.COB(OC)c1ccc(F)cc1COC1CCCCO1.Fc1cc[c-]c(COC2CCCCO2)c1.Fc1ccc(Br)c(COC2CCCCO2)c1.[Br-].[Mg+2]
InChIInChI=1S/C14H20BFO4.C12H14BrFO2.C12H14FO2.C4H8O.C3H9BO3.2CH4.BrH.Mg/c1-17-15(18-2)13-7-6-12(16)9-11(13)10-20-14-5-3-4-8-19-14;13-11-5-4-10(14)7-9(11)8-16-12-3-1-2-6-15-12;13-11-5-3-4-10(8-11)9-15-12-6-1-2-7-14-12;1-2-4-5-3-1;1-5-4(6-2)7-3;;;;/h6-7,9,14H,3-5,8,10H2,1-2H3;4-5,7,12H,1-3,6,8H2;3,5,8,12H,1-2,6-7,9H2;1-4H2;1-3H3;2*1H4;1H;/q;;-1;;;;;;+2/p-1
InChIKeyVUHDBMSRNVRDCV-UHFFFAOYSA-M
MW1092.82 g/mol
LogP6.76
Rot. Bonds15

About magnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide

magnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide (PubChem CID 158152270) has the molecular formula C47H73B2Br2F3MgO12 and a molecular weight of 1092.82 g/mol. Its IUPAC name is magnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide.

Molecular Properties

Compound Namemagnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide
PubChem CID158152270
Molecular FormulaC47H73B2Br2F3MgO12
Molecular Weight1092.82 g/mol
Exact Mass1090.35
IUPAC Namemagnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide
SMILESC.C.C1CCOC1.COB(OC)OC.COB(OC)c1ccc(F)cc1COC1CCCCO1.Fc1cc[c-]c(COC2CCCCO2)c1.Fc1ccc(Br)c(COC2CCCCO2)c1.[Br-].[Mg+2]
InChIInChI=1S/C14H20BFO4.C12H14BrFO2.C12H14FO2.C4H8O.C3H9BO3.2CH4.BrH.Mg/c1-17-15(18-2)13-7-6-12(16)9-11(13)10-20-14-5-3-4-8-19-14;13-11-5-4-10(14)7-9(11)8-16-12-3-1-2-6-15-12;13-11-5-3-4-10(8-11)9-15-12-6-1-2-7-14-12;1-2-4-5-3-1;1-5-4(6-2)7-3;;;;/h6-7,9,14H,3-5,8,10H2,1-2H3;4-5,7,12H,1-3,6,8H2;3,5,8,12H,1-2,6-7,9H2;1-4H2;1-3H3;2*1H4;1H;/q;;-1;;;;;;+2/p-1
InChIKeyVUHDBMSRNVRDCV-UHFFFAOYSA-M
XLogP6.76
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.82
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze magnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide with MolForge

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Related Compounds

2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane
CID 24965213
2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane
CID 90457640
2-[(3-fluorophenyl)methoxy]oxane
CID 22446153
2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane;2-[2-(1-ethoxyethoxymethyl)-4-fluorophenyl]-1,3,2-dioxaborepane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;2-[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-1,3,2-dioxaborolane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yloxy)borane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-methoxyborinic acid;methane
CID 162108586
2-[(2,3-dimethoxyphenyl)methoxy]oxane
CID 11265241
2-[(4-bromo-2-ethylphenyl)methoxy]oxane
CID 86762394
2-[2-(2-bromo-5-chlorophenyl)ethoxy]oxane
CID 170630411
2-[(2-bromothiophen-3-yl)methoxy]oxane
CID 20815950
[(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate
CID 99642168
2-[(2-methylsulfanylphenyl)methoxy]oxane
CID 156806048
4-methyl-2-(oxan-2-yloxymethyl)benzenethiol
CID 19776911
2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane
CID 67128227

Frequently Asked Questions

What is the IUPAC name of magnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide?
The IUPAC name of magnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide (CID 158152270) is magnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide.
What is the SMILES notation for magnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide?
The canonical SMILES for magnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide is C.C.C1CCOC1.COB(OC)OC.COB(OC)c1ccc(F)cc1COC1CCCCO1.Fc1cc[c-]c(COC2CCCCO2)c1.Fc1ccc(Br)c(COC2CCCCO2)c1.[Br-].[Mg+2].
What is the InChIKey of magnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide?
The InChIKey is VUHDBMSRNVRDCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20BFO4.C12H14BrFO2.C12H14FO2.C4H8O.C3H9BO3.2CH4.BrH.Mg/c1-17-15(18-2)13-7-6-12(16)9-11(13)10-20-14-5-3-4-8-19-14;13-11-5-4-10(14)7-9(11)8-16-12-3-1-2-6-15-12;13-11-5-3-4-10(8-11)9-15-12-6-1-2-7-14-12;1-2-4-5-3-1;1-5-4(6-2)7-3;;;;/h6-7,9,14H,3-5,8,10H2,1-2H3;4-5,7,12H,1-3,6,8H2;3,5,8,12H,1-2,6-7,9H2;1-4H2;1-3H3;2*1H4;1H;/q;;-1;;;;;;+2/p-1.
What are the key properties of magnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide?
magnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide has a molecular weight of 1092.82 g/mol, XLogP of 6.76, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-[(2-bromo-5-fluorophenyl)methoxy]oxane;2-[(3-fluorobenzene-6-id-1-yl)methoxy]oxane;[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]-dimethoxyborane;methane;oxolane;trimethyl borate;bromide is sourced from PubChem (CID 158152270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).