69703786 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 5 6 7 8 8 8 8 9 9 10 10 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 21 21 22 22 24 25 25 25 26 26 26 27 27 28 28 28 29 29 30 30 31 31 32 32 33 9 24 11 15 44 23 25 20 28 15 24 9 10 11 34 15 35 13 14 12 18 19 16 36 17 37 20 38 20 39 21 40 22 41 23 42 23 43 26 27 45 46 47 48 49 29 30 50 51 52 31 53 32 54 33 55 33 56 57 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 5.4641 2.866 7.1962 3.732 4.5981 6.3301 7.1962 4.5981 5.4641 4.5981 3.732 3.732 5.4641 3.732 6.3301 5.4641 3.732 2.866 4.5981 4.5981 2.866 4.5981 3.732 6.3301 2.866 6.3301 2.866 3.732 2 3.732 2 3.732 2.866 4.5981 6.001 6.001 3.1951 6.001 3.1951 2.3291 5.135 2.3291 5.135 7.7331 2.2554 2.654 6.9501 6.3301 5.7101 3.422 3.1951 4.042 1.4631 4.269 1.4631 4.269 2.866 -0.25 -1.75 -1.25 2.75 -5.75 -2.75 -0.25 -1.75 -1.25 -2.75 -1.25 -0.25 -3.25 -3.25 -1.75 -4.25 -4.25 0.25 0.25 -4.75 1.25 1.25 1.75 0.25 3.25 1.25 4.25 -6.25 4.75 4.75 5.75 5.75 6.25 -1.13 -0.94 -2.94 -2.94 -4.56 -4.56 -0.06 -0.06 1.56 1.56 -1.56 3.3577 2.6674 1.25 1.87 1.25 -5.7131 -6.56 -6.7869 4.44 4.44 6.06 6.06 6.87 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 12 13 14 16 17 18 19 21 22 27 27 29 30 31 32 11 15 13 14 18 19 16 17 20 20 21 22 23 23 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 641 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-4-(4-benzyloxyphenyl)-3-(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-3-(4-methoxyphenyl)-4-oxo-4-(4-phenylmethoxyphenyl)butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetyloxy-3-(4-methoxyphenyl)-4-oxo-4-(4-phenylmethoxyphenyl)butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetyloxy-3-(4-methoxyphenyl)-4-oxo-4-(4-phenylmethoxyphenyl)butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetyloxy-3-(4-methoxyphenyl)-4-oxidanylidene-4-(4-phenylmethoxyphenyl)butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetoxy-4-(4-benzoxyphenyl)-4-keto-3-(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(19-8-12-21(31-2)13-9-19)24(28)20-10-14-22(15-11-20)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 APWPGJLVTHPIFI-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)OC)C(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3)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)OC)C(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3)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