68556881 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 47 48 49 50 51 52 53 8 8 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 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 4 4 5 5 6 7 8 9 9 9 10 10 11 13 13 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 26 27 28 28 29 29 30 30 30 31 31 32 32 33 9 16 10 15 11 12 41 14 45 12 14 16 10 11 12 14 34 13 17 18 19 20 21 22 35 23 36 25 37 26 38 28 29 27 39 27 40 25 26 30 42 43 44 31 46 32 47 48 49 50 33 51 33 52 53 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 9 1 10 11 12 3 1 10 2 9 14 34 3 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 47 48 49 50 51 52 53 5.5 5.9157 6.7405 7.553 7.6477 8.1454 8.5138 5 6.4397 6.7817 6.0977 7.3794 5.1129 7.6477 5.9157 5.0001 4.4701 4.7708 6.7817 5.0497 4 3.4853 3.786 5.9157 6.7817 5.0497 3.1433 3.5 3.5 5.9157 2.5 2.5 2 6.7817 4.6821 5.1694 7.3187 4.5127 3.0868 3.574 8.1356 7.3187 4.5127 2.5327 8.1847 3.81 3.81 5.2957 5.9157 6.5357 2.19 2.19 1.38 1.2645 0.1668 3.3122 2.9333 -0.8332 1.3057 0.6668 -0.6015 1.6065 0.6668 2.5462 1.9485 2.7198 0.1668 -0.8332 0.3984 1.9538 3.6595 -1.3332 -1.3332 0.3984 2.1274 3.8332 -2.8332 -2.3332 -2.3332 3.0671 -0.4675 1.2646 -3.8332 -0.4675 1.2646 0.3985 0.0468 1.3712 4.1345 -1.0232 -1.0232 1.6525 4.4158 3.1454 -2.6432 -2.6432 3.1748 -1.1432 -1.0045 1.8015 -3.8332 -4.4532 -3.8332 -1.0044 1.8015 0.3985 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 13 13 15 15 17 18 19 20 21 21 22 23 24 24 28 29 31 32 11 14 17 18 19 20 22 23 25 26 28 29 27 27 25 26 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 714 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E0783C000000000000000000000000000000000000003060C0000000000000015000001A00000800000C54A09802320E800006008802A0D208020208002420000888014608C80D26368C351E827920A5E0110BA987CBC8F08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-methylphenoxy)-2-(phenylcarbonyl)-2-(phenylcarbonyloxy)butanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)succinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H20O8/c1-16-12-14-19(15-13-16)32-21(22(27)28)25(24(30)31,20(26)17-8-4-2-5-9-17)33-23(29)18-10-6-3-7-11-18/h2-15,21H,1H3,(H,27,28)(H,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ONLIDPIEISYWTO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.11581759 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H20O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)OC(C(=O)O)C(C(=O)C2=CC=CC=C2)(C(=O)O)OC(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)OC(C(=O)O)C(C(=O)C2=CC=CC=C2)(C(=O)O)OC(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.11581759 33 2 0 2 0 0 0 0 1 -1