magnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate

C25H30MgN2O10 — CID 71747557

IUPACmagnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate
SMILESCc1cc(OCC[O-])ccc1-c1cccc(COc2ccc(Cn3oc([O-])nc3=O)cc2)c1.O.O.O.O.[Mg+2]
InChIInChI=1S/C25H23N2O6.Mg.4H2O/c1-17-13-22(31-12-11-28)9-10-23(17)20-4-2-3-19(14-20)16-32-21-7-5-18(6-8-21)15-27-24(29)26-25(30)33-27;;;;;/h2-10,13-14H,11-12,15-16H2,1H3,(H,26,29,30);;4*1H2/q-1;+2;;;;/p-1
InChIKeyJLIHIHFPRAGIDL-UHFFFAOYSA-M
MW542.82 g/mol
LogP-1.43
Rot. Bonds9

About magnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate

magnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate (PubChem CID 71747557) has the molecular formula C25H30MgN2O10 and a molecular weight of 542.82 g/mol. Its IUPAC name is magnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate.

Molecular Properties

Compound Namemagnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate
PubChem CID71747557
Molecular FormulaC25H30MgN2O10
Molecular Weight542.82 g/mol
Exact Mass542.18
IUPAC Namemagnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate
SMILESCc1cc(OCC[O-])ccc1-c1cccc(COc2ccc(Cn3oc([O-])nc3=O)cc2)c1.O.O.O.O.[Mg+2]
InChIInChI=1S/C25H23N2O6.Mg.4H2O/c1-17-13-22(31-12-11-28)9-10-23(17)20-4-2-3-19(14-20)16-32-21-7-5-18(6-8-21)15-27-24(29)26-25(30)33-27;;;;;/h2-10,13-14H,11-12,15-16H2,1H3,(H,26,29,30);;4*1H2/q-1;+2;;;;/p-1
InChIKeyJLIHIHFPRAGIDL-UHFFFAOYSA-M
XLogP-1.43
TPSA238.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.82
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate
CID 58903135
2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 175112900
1-[[3-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]phenyl]methyl]piperidin-4-ol
CID 166377132
2-[[4-[[6-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 23653931
methyl 3-[4-[[3-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]propanoate
CID 58903192
4-[3-[[4-[2-(4-ethenylphenyl)ethoxy]phenyl]methoxy]phenyl]-3-methylbenzaldehyde
CID 170409768
methyl 2-[5-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]-2-methyl-3-oxo-1H-isoindol-1-yl]acetate
CID 58990526
3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid
CID 59132665
2-[[4-[[3-[6-(2-hydroxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 59544524
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105
2-[[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 11487548
3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole
CID 19332577

Frequently Asked Questions

What is the IUPAC name of magnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate?
The IUPAC name of magnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate (CID 71747557) is magnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate.
What is the SMILES notation for magnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate?
The canonical SMILES for magnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate is Cc1cc(OCC[O-])ccc1-c1cccc(COc2ccc(Cn3oc([O-])nc3=O)cc2)c1.O.O.O.O.[Mg+2].
What is the InChIKey of magnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate?
The InChIKey is JLIHIHFPRAGIDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23N2O6.Mg.4H2O/c1-17-13-22(31-12-11-28)9-10-23(17)20-4-2-3-19(14-20)16-32-21-7-5-18(6-8-21)15-27-24(29)26-25(30)33-27;;;;;/h2-10,13-14H,11-12,15-16H2,1H3,(H,26,29,30);;4*1H2/q-1;+2;;;;/p-1.
What are the key properties of magnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate?
magnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate has a molecular weight of 542.82 g/mol, XLogP of -1.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-[[4-[[3-[2-methyl-4-(2-oxidoethoxy)phenyl]phenyl]methoxy]phenyl]methyl]-3-oxo-1,2,4-oxadiazol-5-olate;tetrahydrate is sourced from PubChem (CID 71747557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).