69703679 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 54 55 56 57 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 8 8 8 8 9 9 10 10 11 12 12 13 13 14 14 16 16 17 17 19 19 20 20 21 21 22 22 23 25 25 25 26 26 27 27 27 28 28 29 29 30 30 31 31 32 33 33 33 9 23 11 18 25 15 46 15 24 33 23 9 10 11 34 15 35 12 13 14 16 36 17 37 19 20 18 38 18 39 21 40 22 41 24 42 24 43 27 26 44 45 28 29 47 48 49 30 50 31 51 32 52 32 53 54 55 56 57 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 9 10 11 34 3 1 9 1 8 15 35 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 54 55 56 57 4.5981 2 3.732 6.3301 5.4641 2.866 6.3301 3.732 4.5981 3.732 2.866 4.5981 2.866 2.866 5.4641 4.5981 2.866 3.732 2 3.732 2 3.732 5.4641 2.866 2.866 2.866 5.4641 3.732 2 3.732 2 2.866 2 3.732 5.135 5.135 2.3291 5.135 2.3291 1.4631 4.269 1.4631 4.269 2.654 2.2554 6.8671 6.0841 5.4641 4.8441 4.269 1.4631 4.269 1.4631 2.866 2.31 1.4631 1.69 2.75 1.25 -2.75 1.75 0.25 5.75 2.75 1.25 1.75 0.25 1.75 -0.25 -0.25 2.75 1.25 -1.25 -1.25 -1.75 3.25 3.25 4.25 4.25 3.25 4.75 -3.25 -4.25 4.25 -4.75 -4.75 -5.75 -5.75 -6.25 6.25 1.87 2.06 0.06 0.06 -1.56 -1.56 2.94 2.94 4.56 4.56 -2.6674 -3.3577 1.44 4.25 4.87 4.25 -4.44 -4.44 -6.06 -6.06 -6.87 6.7869 6.56 5.7131 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 10 12 13 14 14 16 17 19 20 21 22 26 26 28 29 30 31 11 15 12 13 16 17 19 20 18 18 21 22 24 24 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 641 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07838000000000000000000000000000000000000003060C0000000000000015000001A00000800000D14A09802320E800006008802A0D208020208002420000888014608C80D263684351E827920A4E0110BA9878BCCF0CEA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetoxy-3-(4-benzyloxyphenyl)-4-(4-methoxyphenyl)-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetyloxy-4-(4-methoxyphenyl)-4-oxo-3-(4-phenylmethoxyphenyl)butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetyloxy-4-(4-methoxyphenyl)-4-oxo-3-(4-phenylmethoxyphenyl)butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetyloxy-4-(4-methoxyphenyl)-4-oxo-3-(4-phenylmethoxyphenyl)butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetyloxy-4-(4-methoxyphenyl)-4-oxidanylidene-3-(4-phenylmethoxyphenyl)butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetoxy-3-(4-benzoxyphenyl)-4-keto-4-(4-methoxyphenyl)butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H24O7/c1-17(27)33-25(26(29)30)23(24(28)20-10-12-21(31-2)13-11-20)19-8-14-22(15-9-19)32-16-18-6-4-3-5-7-18/h3-15,23,25H,16H2,1-2H3,(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GHJRKXRPDIZONP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.15220310 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H24O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC(C(C1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)OC)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC(C(C1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)OC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.15220310 33 2 0 2 0 0 0 0 1 -1