70281131 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 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 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 15 15 16 17 17 17 18 18 19 20 20 21 21 22 22 22 23 23 23 25 25 26 26 27 27 28 28 29 29 29 30 31 32 32 32 32 33 33 34 34 34 35 36 37 37 38 38 39 40 40 40 41 41 41 16 24 40 33 37 24 6 8 12 7 10 11 42 43 9 14 10 16 44 13 45 46 18 47 24 48 49 19 50 17 22 23 51 21 20 52 53 19 54 55 25 26 27 28 56 57 58 59 60 61 30 62 31 63 35 64 36 65 30 31 38 66 67 34 37 68 69 35 36 39 70 71 72 73 74 75 39 76 77 41 78 79 80 81 82 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 38 29 76 39 34 77 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 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 4.3211 7.5673 8.903 7.9244 3.732 4.6783 4.9889 3.732 4.6783 5.2619 5.9674 2.866 6.2781 2.866 16.0166 4.9889 15.706 2 2 14.7275 5.9674 16.9951 15.3488 7.2566 14.0596 14.4168 6.2781 6.6353 12.7705 13.0811 13.4383 10.1921 7.9244 10.5028 7.2566 7.6138 9.2136 11.792 11.4813 8.5458 8.8564 4.3751 4.9684 5.8819 6.5812 5.988 2.866 5.6643 6.2575 2.866 16.2093 15.7265 16.3198 1.4631 1.4631 17.123 17.6018 16.8673 15.8103 14.9347 14.8873 14.2522 14.8309 5.864 6.4427 12.6671 13.2457 10.2127 10.8059 10.4822 9.889 7.4492 8.0279 9.193 8.5998 11.3779 11.8954 9.1596 8.5663 8.2671 9.049 9.4458 0.9304 -5.6379 1.011 -3.9431 -2.0692 -2.3739 -3.3244 -1.0692 -0.7644 -1.5692 -3.5306 -2.5692 -4.4812 -0.5692 6.0503 0.1861 5.0998 -2.0692 -1.0692 4.8936 0.3923 6.2566 6.7946 -4.6874 5.6379 3.9431 1.3428 -0.352 4.4812 5.4317 3.7369 2.1677 0.8047 3.1182 1.549 -0.1458 1.9615 4.2749 3.3244 -5.8441 -6.7946 -3.4118 -3.9441 -1.5692 -3.4433 -2.911 -3.1892 -4.5685 -5.1008 0.0508 6.6397 4.4802 5.0125 -2.3792 -0.7592 5.6499 6.3844 6.8632 7.2087 7.2561 6.3806 6.2272 3.4816 1.8043 -0.9413 5.8932 3.1475 1.548 2.0803 3.7379 3.2056 2.1384 -0.6073 2.5811 2.0488 4.7364 2.863 -5.7568 -5.2245 -6.9873 -7.384 -6.602 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 5 5 5 6 8 8 9 12 14 18 20 20 21 21 25 26 27 28 29 29 33 33 38 6 8 12 10 9 14 10 18 19 19 25 26 27 28 30 31 35 36 30 31 35 36 39 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 808 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E38000000000000000000000000000001600000003C608000000000005801F400001E00000000000D0CE19E063ECEB30C1C00A803B4F74C0082882035222008D8213E6CD80C26FAC4B59B8639A8E4C011C8E9C79CDDE3DE6000000000000000C000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[1-[4-[5-(4-isobutylphenyl)pent-4-enoxy]benzoyl]indolizin-3-yl]butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-[[4-[5-[4-(2-methylpropyl)phenyl]pent-4-enoxy]phenyl]-oxomethyl]-3-indolizinyl]butanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indolizin-3-yl]butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indolizin-3-yl]butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pent-4-enoxy]phenyl]carbonylindolizin-3-yl]butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-[4-[5-(4-isobutylphenyl)pent-4-enoxy]benzoyl]indolizin-3-yl]butyric acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H41NO4/c1-4-40-35(38)14-10-12-31-26-33(34-13-7-8-23-37(31)34)36(39)30-19-21-32(22-20-30)41-24-9-5-6-11-28-15-17-29(18-16-28)25-27(2)3/h6-8,11,13,15-23,26-27H,4-5,9-10,12,14,24-25H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VVCUABPVKJTFBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 9.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.30355879 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H41NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCCC1=CC(=C2N1C=CC=C2)C(=O)C3=CC=C(C=C3)OCCCC=CC4=CC=C(C=C4)CC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCCC1=CC(=C2N1C=CC=C2)C(=O)C3=CC=C(C=C3)OCCCC=CC4=CC=C(C=C4)CC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.30355879 41 0 0 0 1 0 1 0 1 -1