magnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide

C14H18Br2MgO3 — CID 71389677

IUPACmagnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide
SMILESCCCOC(=O)[C-](OCCC)c1ccc(Br)cc1.[Br-].[Mg+2]
InChIInChI=1S/C14H18BrO3.BrH.Mg/c1-3-9-17-13(14(16)18-10-4-2)11-5-7-12(15)8-6-11;;/h5-8H,3-4,9-10H2,1-2H3;1H;/q-1;;+2/p-1
InChIKeyPIHDGSDYQGTQGC-UHFFFAOYSA-M
MW418.41 g/mol
LogP0.33
Rot. Bonds7

About magnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide

magnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide (PubChem CID 71389677) has the molecular formula C14H18Br2MgO3 and a molecular weight of 418.41 g/mol. Its IUPAC name is magnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide.

Molecular Properties

Compound Namemagnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide
PubChem CID71389677
Molecular FormulaC14H18Br2MgO3
Molecular Weight418.41 g/mol
Exact Mass415.95
IUPAC Namemagnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide
SMILESCCCOC(=O)[C-](OCCC)c1ccc(Br)cc1.[Br-].[Mg+2]
InChIInChI=1S/C14H18BrO3.BrH.Mg/c1-3-9-17-13(14(16)18-10-4-2)11-5-7-12(15)8-6-11;;/h5-8H,3-4,9-10H2,1-2H3;1H;/q-1;;+2/p-1
InChIKeyPIHDGSDYQGTQGC-UHFFFAOYSA-M
XLogP0.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide?
The IUPAC name of magnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide (CID 71389677) is magnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide.
What is the SMILES notation for magnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide?
The canonical SMILES for magnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide is CCCOC(=O)[C-](OCCC)c1ccc(Br)cc1.[Br-].[Mg+2].
What is the InChIKey of magnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide?
The InChIKey is PIHDGSDYQGTQGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18BrO3.BrH.Mg/c1-3-9-17-13(14(16)18-10-4-2)11-5-7-12(15)8-6-11;;/h5-8H,3-4,9-10H2,1-2H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide?
magnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide has a molecular weight of 418.41 g/mol, XLogP of 0.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide is sourced from PubChem (CID 71389677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).