70280689 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 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 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 9 9 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 29 29 30 31 31 32 32 33 33 34 35 37 37 38 38 14 31 19 36 73 36 6 8 17 7 10 13 39 40 9 18 10 19 41 12 24 25 42 15 43 44 20 45 46 16 23 47 21 22 26 27 29 48 30 49 28 36 50 51 26 52 27 53 37 54 55 56 57 58 59 60 61 62 63 32 33 30 64 65 34 35 34 66 35 67 68 69 38 70 71 72 1 1 2 1 1 2 1 1 1 1 2 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 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 14 1 23 16 47 2 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 8.903 4.3211 7.5673 7.9244 3.732 4.6783 4.9889 3.732 4.6783 5.2619 13.4383 13.1276 5.9674 9.2136 12.1491 10.1921 2.866 2.866 4.9889 6.2781 11.4813 11.8385 8.5458 14.4168 12.7705 10.5028 10.86 5.9674 2 2 7.9244 6.6353 6.2781 7.6138 7.2566 7.2566 8.8564 8.1886 4.3751 4.9684 5.8819 13.6309 13.1482 13.7415 6.5812 5.988 9.6277 2.866 2.866 5.6643 6.2575 11.6739 12.2525 7.9988 8.1632 14.5447 15.0235 14.289 13.2319 12.3564 12.309 10.0887 10.6674 1.4631 1.4631 6.4427 5.864 8.0279 7.4492 9.4631 8.3812 7.5819 8.1739 1.6532 1.5727 -4.9956 -3.3008 -1.4269 -1.7316 -2.6821 -0.4269 -0.1221 -0.9269 4.3792 3.4286 -2.8884 2.6038 3.2224 2.81 -1.9269 0.0731 0.8284 -3.8389 3.9667 2.2719 3.3481 4.5854 5.1235 3.7605 2.0657 1.0346 -1.4269 -0.4269 1.447 0.2903 1.9851 0.4965 2.1913 -4.0451 4.2986 5.0429 -2.7695 -3.3018 -0.9269 4.9685 2.809 3.3413 -2.801 -2.2687 2.1423 -2.5469 0.6931 -3.9262 -4.4585 4.556 1.8104 3.6401 2.8602 3.9787 4.7132 5.1921 5.5375 5.5849 4.7094 4.222 1.4764 -1.7369 -0.1169 -0.299 2.4466 0.035 2.7806 4.4264 5.6322 4.915 -5.1235 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 8 8 9 14 15 15 16 16 17 18 21 22 28 28 29 31 31 32 33 6 8 17 10 9 18 10 1 21 22 26 27 29 30 26 27 32 33 30 34 35 34 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 765 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E38000000000000000000000000000001600000003C608000000000005801F400001E00000800000D1CE19E063ECEB30C1E00A803B4F74C0082882035222008D8213E6CD80C26FAC4B59B8679A8E4C011C8E9C79CDDF3DE6000000000000000C000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-[4-[(1S)-1-(4-isobutylphenyl)but-3-enoxy]benzoyl]indolizin-3-yl]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-[[4-[(1S)-1-[4-(2-methylpropyl)phenyl]but-3-enoxy]phenyl]-oxomethyl]-3-indolizinyl]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-[4-[(1<I>S</I>)-1-[4-(2-methylpropyl)phenyl]but-3-enoxy]benzoyl]indolizin-3-yl]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]but-3-enoxy]benzoyl]indolizin-3-yl]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]but-3-enoxy]phenyl]carbonylindolizin-3-yl]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-[4-[(1S)-1-(4-isobutylphenyl)but-3-enoxy]benzoyl]indolizin-3-yl]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H35NO4/c1-4-8-31(25-14-12-24(13-15-25)21-23(2)3)38-28-18-16-26(17-19-28)33(37)29-22-27(9-7-11-32(35)36)34-20-6-5-10-30(29)34/h4-6,10,12-20,22-23,31H,1,7-9,11,21H2,2-3H3,(H,35,36)/t31-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CDPAFYZXVNZODQ-HKBQPEDESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.25660860 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H35NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)C(CC=C)OC2=CC=C(C=C2)C(=O)C3=C4C=CC=CN4C(=C3)CCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)[C@H](CC=C)OC2=CC=C(C=C2)C(=O)C3=C4C=CC=CN4C(=C3)CCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.25660860 38 1 1 0 0 0 0 0 1 -1