Vitas-M small molecule compound
(E)-{2-(4-tert-butylphenyl)-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
STL050806
SMILES CC1Oc2c(C1)cc(cc2)/C(=C/1\C(=O)C(=O)N(C1c1ccc(cc1)C(C)(C)C)CCCn1c[nH+]cc1)/[O-]
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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 C30H33N3O4 MW 499.61 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H33N3O4/c1-19-16-22-17-21(8-11-24(22)37-19)27(34)25-26(20-6-9-23(10-7-20)30(2,3)4)33(29(36)28(25)35)14-5-13-32-15-12-31-18-32/h6-12,15,17-19,26,34H,5,13-14,16H2,1-4H3/b27-25+InChIKey
PRYFFHBBNMFPEQ-IMVLJIQESA-NSynonyms
877791-38-3(4E)5(4TERTBUTYLPHENYL)4(HYDROXY(2METHYL23DIHYDRO1BENZOFURAN5YL)METHYLIDENE)1(3IMIDAZOL1YLPROPYL)PYRROLIDINE23DIONE
(E)(2(4tertbutylphenyl)1(3(1Himidazol3ium1yl)propyl)45dioxopyrrolidin3ylidene)(2methyl23dihydro1benzofuran5yl)methanolate
877791383
CC1CC2=C(O1)C=CC(=C2)C(=C3C(N(C(=O)C3=O)CCCN4C=CN=C4)C5=CC=C(C=C5)C(C)(C)C)O
CC1Oc2c(C1)cc(cc2)C(=C1C(=O)C(=O)N(C1c1ccc(cc1)C(C)(C)C)CCCn1c(nH+)cc1)(O)
InChI=1SC30H33N3O4c11916221721(81124(22)3719)27(34)2526(206923(10720)30(23)4)33(29(36)28(25)35)14513321512311832h6121517192634H5131416H214H3b2725+
MFCD18249351
ZINC000102770843
ZINC000102770851
Check stock
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Check stock on Vitas-MAvailable files
Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.