70536322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 22 23 23 24 25 25 25 26 26 26 9 21 10 22 15 25 16 26 21 22 9 11 13 10 12 14 27 28 29 30 17 31 18 32 19 33 20 34 17 19 18 20 35 36 37 38 23 24 24 39 40 41 42 43 44 45 46 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 23 21 39 24 22 40 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 3.732 3.732 2.866 2.866 2.866 2.866 2.866 2.866 2.866 2.866 3.732 2 2 3.732 2.866 2.866 3.732 2 2 3.732 3.732 3.732 4.5981 4.5981 2 2 2.2554 2.654 2.654 2.2554 4.269 1.4631 1.4631 4.269 4.269 1.4631 1.4631 4.269 5.135 5.135 2.31 1.4631 1.69 1.69 1.4631 2.31 2 -2 6.5 -6.5 0.5 -0.5 3.5 -3.5 2.5 -2.5 4 -4 4 -4 5.5 -5.5 5 -5 5 -5 1 -1 0.5 -0.5 7 -7 2.6077 1.9174 -1.9174 -2.6077 3.69 -3.69 3.69 -3.69 5.31 -5.31 5.31 -5.31 0.81 -0.81 7.5369 7.31 6.4631 -6.4631 -7.31 -7.5369 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 11 12 13 14 15 15 16 16 11 13 12 14 17 18 19 20 17 19 18 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 417 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000000000C04A09802320E80000400880220D208000208002020000888000608C80C262284311A82302024C01108A98780E02C0E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[(4-methoxyphenyl)methyl] (Z)-but-2-enedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-butenedioic acid bis[(4-methoxyphenyl)methyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[(4-methoxyphenyl)methyl] (<I>Z</I>)-but-2-enedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[(4-methoxyphenyl)methyl] (Z)-but-2-enedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[(4-methoxyphenyl)methyl] (Z)-but-2-enedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-but-2-enedioic acid bis(p-anisyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20O6/c1-23-17-7-3-15(4-8-17)13-25-19(21)11-12-20(22)26-14-16-5-9-18(24-2)10-6-16/h3-12H,13-14H2,1-2H3/b12-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JCOFAZFTTBUMRS-QXMHVHEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.12598835 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)COC(=O)C=CC(=O)OCC2=CC=C(C=C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)COC(=O)/C=C\C(=O)OCC2=CC=C(C=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.12598835 26 0 0 0 1 1 0 0 1 -1