19010743 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 6 7 7 7 8 9 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 8 10 31 8 9 17 15 16 46 26 18 47 48 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 2 1 1 1 1 1 1 1 1 1 2 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 7.5673 4.3211 7.5673 7.9244 3.732 4.6783 8.5458 3.732 4.9889 4.6783 9.7884 11.2171 9.1206 12.1957 8.8564 9.2136 5.2619 5.9674 9.4778 10.5493 9.8349 8.903 8.1886 10.1921 4.9889 2.866 10.1456 9.5708 8.4993 10.86 2.866 6.2781 5.9674 9.4312 8.1421 12.8635 12.5063 7.2566 2 6.2781 2 6.6353 7.9244 7.6138 7.2566 8.3532 4.9684 4.3751 10.171 10.3353 11.4484 10.6908 8.928 12.003 5.8819 5.988 6.5812 10.249 8.2963 7.5819 10.3847 2.866 10.7523 9.3782 8.0852 11.4666 2.866 6.2575 5.6643 8.8419 9.6238 10.0206 8.2699 7.5354 8.0142 13.325 13.2776 12.402 11.917 12.6989 13.0956 1.4631 5.864 1.4631 6.4427 8.5311 8.0279 8.1739 -1.2811 0.2881 6.8564 5.1615 2.2876 3.5924 -1.4873 3.2876 4.5429 1.9829 -5.2894 1.4899 -6.0337 1.2837 -2.4378 -0.743 2.7876 4.7491 -4.3389 0.7456 -2.6441 0.2075 -3.1821 -0.9492 1.0324 3.7876 -3.5946 0.9518 -4.1327 -0.2049 1.7876 5.6996 0.8262 -6.9842 -5.8275 2.028 0.3332 -0.3306 3.2876 -0.1244 2.2876 1.5705 0.4137 1.3642 5.9058 -0.898 5.1625 4.6302 -5.7773 -4.9974 2.0652 1.8175 -5.4444 1.873 2.7876 4.1294 4.6618 -2.1826 0.3354 -3.0543 -1.5386 4.4076 -3.7224 1.5411 -4.5941 -0.3328 1.1676 6.3193 5.787 -7.1768 -7.5735 -6.7916 -5.2208 -5.6996 -6.4342 1.6139 2.4894 2.442 0.1405 -0.2562 0.5258 3.5976 -0.5858 1.9776 2.1598 0.2859 1.8257 6.9842 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 6 8 10 15 15 16 16 19 19 20 20 21 22 23 24 26 31 33 33 38 38 39 42 43 8 10 31 8 17 26 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 00000371F07E38000000000000000000000000000001600000003C60C100000000005801F400001E00000800000D1CE19E063ECEB30C1E00A803B4F74C0082882037222008D821BE6CD80C26F2C4B5BB867928E4C011C8E9879AD9F39E40000100000000008000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[3-[bis(4-isobutylphenyl)methoxy]benzoyl]indolizin-1-yl]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methoxy]phenyl]-oxomethyl]-1-indolizinyl]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indolizin-1-yl]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indolizin-1-yl]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methoxy]phenyl]carbonylindolizin-1-yl]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3-[3-[bis(4-isobutylphenyl)methoxy]benzoyl]indolizin-1-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)45-35-11-7-10-34(25-35)39(44)37-26-33(9-8-13-38(42)43)36-12-5-6-22-41(36)37/h5-7,10-12,14-22,25-28,40H,8-9,13,23-24H2,1-4H3,(H,42,43) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NJQWAJAXGQVRTG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10.6 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=CC(=C5N4C=CC=C5)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=CC(=C5N4C=CC=C5)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