magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide

C21H26Br2F2MgO4 — CID 159482237

IUPACmagnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide
SMILESC.CCc1ccc(C(=O)OC)c(F)c1.COC(=O)c1ccc(Br)cc1F.[Br-].[CH2-]C.[Mg+2]
InChIInChI=1S/C10H11FO2.C8H6BrFO2.C2H5.CH4.BrH.Mg/c1-3-7-4-5-8(9(11)6-7)10(12)13-2;1-12-8(11)6-3-2-5(9)4-7(6)10;1-2;;;/h4-6H,3H2,1-2H3;2-4H,1H3;1H2,2H3;1H4;1H;/q;;-1;;;+2/p-1
InChIKeyYSPOBMKBOVFRSL-UHFFFAOYSA-M
MW564.54 g/mol
LogP2.65
Rot. Bonds3

About magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide

magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide (PubChem CID 159482237) has the molecular formula C21H26Br2F2MgO4 and a molecular weight of 564.54 g/mol. Its IUPAC name is magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide.

Molecular Properties

Compound Namemagnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide
PubChem CID159482237
Molecular FormulaC21H26Br2F2MgO4
Molecular Weight564.54 g/mol
Exact Mass562.00
IUPAC Namemagnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide
SMILESC.CCc1ccc(C(=O)OC)c(F)c1.COC(=O)c1ccc(Br)cc1F.[Br-].[CH2-]C.[Mg+2]
InChIInChI=1S/C10H11FO2.C8H6BrFO2.C2H5.CH4.BrH.Mg/c1-3-7-4-5-8(9(11)6-7)10(12)13-2;1-12-8(11)6-3-2-5(9)4-7(6)10;1-2;;;/h4-6H,3H2,1-2H3;2-4H,1H3;1H2,2H3;1H4;1H;/q;;-1;;;+2/p-1
InChIKeyYSPOBMKBOVFRSL-UHFFFAOYSA-M
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.54
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-fluorophenyl)methanol;methyl 4-bromo-2-fluorobenzoate
CID 161186982
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698474
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
CID 106698746
methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
CID 107601031
methyl 4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-fluorobenzoate
CID 106700107
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749337
4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride
CID 160860123
methyl 4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749450

Frequently Asked Questions

What is the IUPAC name of magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide?
The IUPAC name of magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide (CID 159482237) is magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide.
What is the SMILES notation for magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide?
The canonical SMILES for magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide is C.CCc1ccc(C(=O)OC)c(F)c1.COC(=O)c1ccc(Br)cc1F.[Br-].[CH2-]C.[Mg+2].
What is the InChIKey of magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide?
The InChIKey is YSPOBMKBOVFRSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11FO2.C8H6BrFO2.C2H5.CH4.BrH.Mg/c1-3-7-4-5-8(9(11)6-7)10(12)13-2;1-12-8(11)6-3-2-5(9)4-7(6)10;1-2;;;/h4-6H,3H2,1-2H3;2-4H,1H3;1H2,2H3;1H4;1H;/q;;-1;;;+2/p-1.
What are the key properties of magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide?
magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide has a molecular weight of 564.54 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;ethane;methane;methyl 4-bromo-2-fluorobenzoate;methyl 4-ethyl-2-fluorobenzoate;bromide is sourced from PubChem (CID 159482237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).