Vitas-M small molecule compound
2-[(4-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2-ethoxyphenoxy)methyl]benzonitrile
Catalog ID
STK126752
SMILES CCOc1cc(ccc1OCc1ccccc1C#N)/C=C/1\C(=O)NC(=O)N(C1=O)c1ccc2c(c1)OCO2
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C28H21N3O7 MW 511.49 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H21N3O7/c1-2-35-24-12-17(7-9-22(24)36-15-19-6-4-3-5-18(19)14-29)11-21-26(32)30-28(34)31(27(21)33)20-8-10-23-25(13-20)38-16-37-23/h3-13H,2,15-16H2,1H3,(H,30,32,34)/b21-11+InChIKey
XTMHOKAHAIGSGJ-SRZZPIQSSA-NSynonyms
2((4((E)(1(13BENZODIOXOL5YL)246TRIOXO13DIAZINAN5YLIDENE)METHYL)2ETHOXYPHENOXY)METHYL)BENZONITRILE
2((4((E)(1(13BENZODIOXOL5YL)246TRIOXOTETRAHYDROPYRIMIDIN5(2H)YLIDENE)METHYL)2ETHOXYPHENOXY)METHYL)BENZONITRILE
CCOC1=C(C=CC(=C1)C=C2C(=O)NC(=O)N(C2=O)C3=CC4=C(C=C3)OCO4)OCC5=CC=CC=C5C#N
CCOc1cc(ccc1OCc1ccccc1C#N)C=C1C(=O)NC(=O)N(C1=O)c1ccc2c(c1)OCO2
InChI=1SC28H21N3O7c1235241217(7922(24)361519643518(19)1429)112126(32)3028(34)31(27(21)33)208102325(1320)38163723h313H21516H21H3(H303234)b2111+
MFCD03240385
ZINC000012630964
ZINC12630964
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