67683367 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 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 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 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 28 29 29 30 30 31 31 32 32 32 33 33 34 34 35 35 36 36 28 37 88 27 28 79 5 6 38 39 7 40 41 8 42 43 9 44 45 10 46 47 11 48 49 12 50 51 13 52 53 14 54 55 15 56 57 16 58 59 17 60 61 18 62 63 19 64 65 20 66 67 21 68 69 22 70 71 23 24 72 73 74 25 75 26 76 27 77 27 78 29 30 80 31 32 33 34 81 82 83 35 84 36 85 37 86 37 87 2 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 29 28 80 30 31 32 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 83 84 85 86 87 88 11.5263 11.5263 9.7942 6.3301 6.3301 5.4641 7.1962 5.4641 7.1962 4.5981 8.0622 4.5981 8.0622 3.732 8.9282 3.732 8.9282 2.866 9.7942 2.866 9.7942 2 8.9282 10.6603 8.9282 10.6603 9.7942 10.6603 10.6603 11.5263 11.5263 12.3923 10.6603 12.3923 10.6603 12.3923 11.5263 6.5422 6.9407 6.1181 5.7196 5.252 4.8535 7.4082 7.8067 5.6762 6.0747 6.9841 6.5856 4.386 3.9875 8.2742 8.6728 4.8101 5.2087 7.8501 7.4516 3.52 3.1215 9.1403 9.5388 3.9441 4.3426 8.7162 8.3176 2.654 2.2554 10.0063 10.4048 3.0781 3.4766 1.69 1.4631 2.31 8.3913 11.1972 8.3913 11.1972 9.2573 10.1233 12.0823 12.9292 12.7023 10.1233 12.9292 10.1233 12.9292 12.0632 5.095 11.095 5.095 -4.905 -3.905 -5.405 -3.405 -6.405 -2.405 -6.905 -1.905 -7.905 -0.905 -8.405 -0.405 -9.405 0.595 -9.905 1.095 -10.905 2.095 -11.405 2.595 2.595 3.595 3.595 4.095 5.595 6.595 7.095 8.095 6.595 8.595 8.595 9.595 9.595 10.095 -5.4876 -4.7973 -3.3224 -4.0127 -4.8224 -5.5127 -3.9876 -3.2973 -6.9876 -6.2973 -1.8224 -2.5127 -6.3224 -7.0127 -2.4876 -1.7973 -8.4876 -7.7973 -0.3224 -1.0127 -7.8224 -8.5127 -0.9876 -0.2973 -9.9876 -9.2973 1.1776 0.4873 -9.3224 -10.0127 0.5124 1.2027 -11.4876 -10.7973 -10.8681 -11.715 -11.9419 2.285 2.285 3.905 3.905 5.405 6.905 6.0581 6.285 7.1319 8.285 8.285 9.905 9.905 11.405 8 8 8 8 8 8 1 8 8 8 8 8 8 21 21 23 24 25 26 29 31 31 33 34 35 36 23 24 25 26 27 27 30 33 34 35 36 37 37 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 585 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E3000000000000000000000000000000000000000306000000000000000014000001E00100800000C0C81980032C682C00200880225525000820000212200088800066CC8082622C2919384700864D411C8D90790C0C00E28000000000000005000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-hydroxyphenyl)-N-(4-octadecylphenyl)but-2-enamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-hydroxyphenyl)-N-(4-octadecylphenyl)-2-butenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-hydroxyphenyl)-<I>N</I>-(4-octadecylphenyl)but-2-enamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-hydroxyphenyl)-N-(4-octadecylphenyl)but-2-enamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-hydroxyphenyl)-N-(4-octadecylphenyl)but-2-enamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-hydroxyphenyl)-N-(4-stearylphenyl)but-2-enamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C34H51NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-20-24-32(25-21-30)35-34(37)28-29(2)31-22-26-33(36)27-23-31/h20-28,36H,3-19H2,1-2H3,(H,35,37) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MQQLNPADXYCQPO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 12.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.391979870 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C34H51NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)NC(=O)C=C(C)C2=CC=C(C=C2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)NC(=O)C=C(C)C2=CC=C(C=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.391979870 37 0 0 0 1 0 1 0 1 -1