magnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide

C29H29BrF6MgN2O5 — CID 158418928

IUPACmagnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide
SMILESCCOC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1C.Cc1c(C(C)(C)O)noc1-c1ccc(C(F)(F)F)cc1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C14H12F3NO3.C14H14F3NO2.CH3.BrH.Mg/c1-3-20-13(19)11-8(2)12(21-18-11)9-4-6-10(7-5-9)14(15,16)17;1-8-11(20-18-12(8)13(2,3)19)9-4-6-10(7-5-9)14(15,16)17;;;/h4-7H,3H2,1-2H3;4-7,19H,1-3H3;1H3;1H;/q;;-1;;+2/p-1
InChIKeyIOWZIRVYJMDKFW-UHFFFAOYSA-M
MW703.76 g/mol
LogP4.82
Rot. Bonds5

About magnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide

magnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide (PubChem CID 158418928) has the molecular formula C29H29BrF6MgN2O5 and a molecular weight of 703.76 g/mol. Its IUPAC name is magnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide.

Molecular Properties

Compound Namemagnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide
PubChem CID158418928
Molecular FormulaC29H29BrF6MgN2O5
Molecular Weight703.76 g/mol
Exact Mass702.10
IUPAC Namemagnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide
SMILESCCOC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1C.Cc1c(C(C)(C)O)noc1-c1ccc(C(F)(F)F)cc1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C14H12F3NO3.C14H14F3NO2.CH3.BrH.Mg/c1-3-20-13(19)11-8(2)12(21-18-11)9-4-6-10(7-5-9)14(15,16)17;1-8-11(20-18-12(8)13(2,3)19)9-4-6-10(7-5-9)14(15,16)17;;;/h4-7H,3H2,1-2H3;4-7,19H,1-3H3;1H3;1H;/q;;-1;;+2/p-1
InChIKeyIOWZIRVYJMDKFW-UHFFFAOYSA-M
XLogP4.82
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.76
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze magnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide?
The IUPAC name of magnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide (CID 158418928) is magnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide.
What is the SMILES notation for magnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide?
The canonical SMILES for magnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide is CCOC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1C.Cc1c(C(C)(C)O)noc1-c1ccc(C(F)(F)F)cc1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide?
The InChIKey is IOWZIRVYJMDKFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12F3NO3.C14H14F3NO2.CH3.BrH.Mg/c1-3-20-13(19)11-8(2)12(21-18-11)9-4-6-10(7-5-9)14(15,16)17;1-8-11(20-18-12(8)13(2,3)19)9-4-6-10(7-5-9)14(15,16)17;;;/h4-7H,3H2,1-2H3;4-7,19H,1-3H3;1H3;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide?
magnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide has a molecular weight of 703.76 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;carbanide;ethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate;2-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-2-ol;bromide is sourced from PubChem (CID 158418928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).