53964854 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 29 30 31 31 32 32 32 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 40 41 42 42 43 43 44 7 38 25 45 88 45 6 9 26 8 17 15 16 46 18 47 48 10 31 17 25 13 19 49 50 14 20 51 52 34 35 53 36 37 54 21 23 22 24 55 32 56 57 27 29 28 30 27 58 28 59 29 60 30 61 33 39 62 63 64 65 66 41 67 45 68 69 40 42 70 71 72 73 74 75 76 77 78 79 80 81 40 43 41 82 83 84 44 85 44 86 87 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 8.2816 4.3211 7.5673 7.9244 3.732 4.6783 9.2601 4.9889 3.732 4.6783 11.9315 10.5028 12.91 11.4813 9.928 9.5708 5.2619 5.9674 11.2637 10.1921 9.6173 10.5493 10.9065 8.903 4.9889 2.866 10.2852 10.86 11.5743 9.2136 2.866 6.2781 5.9674 13.5779 13.2207 11.792 12.1491 7.6138 2 6.6353 2 6.2781 7.9244 7.2566 7.2566 8.8461 4.3751 4.9684 11.4052 12.1628 10.4822 9.889 12.7174 11.0672 5.8819 6.5812 5.988 9.0106 10.9634 11.0991 8.2963 2.866 10.0926 11.4666 12.181 8.7996 2.866 5.6643 6.2575 13.1164 13.9919 14.0393 13.81 13.4133 12.6314 12.3813 11.9846 11.2026 11.6877 12.5632 12.6106 1.4631 6.4427 1.4631 5.864 8.5311 7.4492 7.1532 0.0221 1.8426 -4.7257 -3.0309 -1.157 -1.4617 0.2283 -2.4122 -0.157 0.1478 -2.7489 4.0304 -2.5426 4.2366 -0.516 1.1789 -0.657 -2.6184 -2.0046 3.0799 -1.4665 1.3851 -0.3097 1.9232 1.0983 -1.657 -2.2108 2.3356 -1.054 2.8737 0.343 -3.569 1.3045 -3.287 -1.5921 5.1872 3.4923 0.7664 -1.157 0.5602 -0.157 2.255 1.7169 2.4612 -3.7752 0.6898 -2.4996 -3.0319 -3.0765 -3.3241 4.6501 4.1178 -3.132 4.6981 -0.657 -2.5311 -1.9988 -1.5943 0.9236 0.2796 1.7953 -2.277 -2.8001 2.4635 -0.9262 3.3352 0.963 -3.6563 -4.1886 -3.701 -3.7484 -2.8729 -1.7847 -1.0028 -1.3995 4.9946 5.7765 5.3798 3.0783 3.0309 3.9064 -1.467 -0.0291 0.153 2.7165 1.8448 3.0506 -5.1872 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 9 9 10 15 15 16 16 19 19 20 20 21 22 23 24 26 31 33 33 38 38 39 42 43 6 9 26 17 10 31 17 21 23 22 24 27 29 28 30 27 28 29 30 39 41 40 42 40 43 41 44 44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 887 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E38000000000000000000000000000001600000003C60C100000000005801F400001E00000800000D1CE19E063ECEB30C1E00A803B4F74C0082882035222008D8213E6CD80C26FAC4B59B8679A8E4C011C8E9C79ED9F39E40000100000000008000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[3-[bis(4-isobutylphenyl)methoxy]benzoyl]indolizin-3-yl]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[[3-[bis[4-(2-methylpropyl)phenyl]methoxy]phenyl]-oxomethyl]-3-indolizinyl]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indolizin-3-yl]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indolizin-3-yl]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methoxy]phenyl]carbonylindolizin-3-yl]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-[3-[bis(4-isobutylphenyl)methoxy]benzoyl]indolizin-3-yl]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H43NO4/c1-27(2)23-29-14-18-31(19-15-29)40(32-20-16-30(17-21-32)24-28(3)4)45-35-11-7-9-33(25-35)39(44)36-26-34(10-8-13-38(42)43)41-22-6-5-12-37(36)41/h5-7,9,11-12,14-22,25-28,40H,8,10,13,23-24H2,1-4H3,(H,42,43) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JNMOLYXLPVFVMF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 601.31920885 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H43NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 601.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC(C)C)OC3=CC=CC(=C3)C(=O)C4=C5C=CC=CN5C(=C4)CCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC(C)C)OC3=CC=CC(=C3)C(=O)C4=C5C=CC=CN5C(=C4)CCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 601.31920885 45 0 0 0 0 0 0 0 1 -1