Vitas-M small molecule compound
(E)-{2-(4-ethoxyphenyl)-1-[3-(1H-imidazol-3-ium-1-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene}(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
Catalog ID
STL049506
SMILES CCOc1ccc(cc1)C1/C(=C(/c2ccc3c(c2)CC(O3)C)\[O-])/C(=O)C(=O)N1CCCn1cc[nH+]c1
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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 C28H29N3O5 MW 487.56 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H29N3O5/c1-3-35-22-8-5-19(6-9-22)25-24(26(32)20-7-10-23-21(16-20)15-18(2)36-23)27(33)28(34)31(25)13-4-12-30-14-11-29-17-30/h5-11,14,16-18,25,32H,3-4,12-13,15H2,1-2H3/b26-24+InChIKey
QFNYVJSQLFWWRX-SHHOIMCASA-NSynonyms
(4E)5(4ETHOXYPHENYL)4(HYDROXY(2METHYL23DIHYDRO1BENZOFURAN5YL)METHYLIDENE)1(3IMIDAZOL1YLPROPYL)PYRROLIDINE23DIONE
(E)(2(4ethoxyphenyl)1(3(1Himidazol3ium1yl)propyl)45dioxopyrrolidin3ylidene)(2methyl23dihydro1benzofuran5yl)methanolate
CCOC1=CC=C(C=C1)C2C(=C(C3=CC4=C(C=C3)OC(C4)C)O)C(=O)C(=O)N2CCCN5C=CN=C5
CCOc1ccc(cc1)C1C(=C(c2ccc3c(c2)CC(O3)C)(O))C(=O)C(=O)N1CCCn1cc(nH+)c1
InChI=1SC28H29N3O5c1335228519(6922)2524(26(32)207102321(1620)1518(2)3623)27(33)28(34)31(25)13412301411291730h5111416182532H34121315H212H3b2624+
MFCD18249271
ZINC000102885805
ZINC000102885813
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