19758968 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 35 15 8 8 8 8 8 8 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 2 2 2 2 3 3 4 4 5 6 7 9 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 21 22 22 23 23 23 24 24 25 25 26 26 27 27 29 29 29 30 30 31 31 32 32 32 33 33 34 34 35 35 36 36 37 37 38 39 39 39 5 6 7 8 28 29 30 32 31 33 82 10 11 40 41 12 42 43 13 44 45 14 46 47 15 48 49 16 50 51 17 52 53 18 54 55 19 56 57 20 58 59 21 60 61 22 62 63 23 64 65 24 25 66 67 68 26 69 27 70 28 71 28 72 30 73 74 31 75 76 77 78 79 80 34 36 35 81 37 39 38 83 38 84 85 86 87 1 1 1 1 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 30 4 29 31 75 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 2 4.5981 7.1962 7.1962 5.4641 3.732 4.0981 5.0981 9.7942 9.7942 10.6603 8.9282 10.6603 8.9282 11.5263 8.0622 11.5263 8.0622 12.3923 7.1962 12.3923 7.1962 13.2583 8.0622 6.3301 8.0622 6.3301 7.1962 6.3301 6.3301 5.4641 8.0622 3.732 2.866 2.866 4.5981 3.732 4.5981 2 9.5822 9.1836 10.0063 10.4048 10.8723 11.2708 8.7162 8.3176 10.4482 10.0497 9.1403 9.5388 11.7383 12.1369 7.8501 7.4516 11.3142 10.9157 8.2742 8.6728 12.6044 13.0029 6.9841 6.5856 12.1803 11.7817 13.5683 13.7953 12.9483 8.5991 5.7932 8.5991 5.7932 6.1181 5.7196 6.8671 5.252 4.8535 8.3722 8.5991 7.7522 2.3291 3.4781 5.135 3.732 5.135 1.788 1.3894 -10.75 -6.25 -2.75 -4.75 -5.75 -6.75 -5.384 -7.116 5.75 4.75 6.25 4.25 7.25 3.25 7.75 2.75 8.75 1.75 9.25 1.25 10.25 0.25 10.75 -0.25 -0.25 -1.25 -1.25 -1.75 -3.25 -4.25 -4.75 -4.25 -7.75 -8.25 -9.25 -8.25 -9.75 -9.25 -9.75 6.3326 5.6423 4.1674 4.8577 5.6674 6.3577 4.8326 4.1423 7.8326 7.1423 2.6674 3.3577 7.1674 7.8577 3.3326 2.6423 9.3326 8.6423 1.1674 1.8577 8.6674 9.3577 1.8326 1.1423 10.8326 10.1423 10.2131 11.06 11.2869 0.06 0.06 -1.56 -1.56 -2.6674 -3.3577 -3.94 -4.1674 -4.8577 -4.7869 -3.94 -3.7131 -7.94 -5.384 -7.94 -10.37 -9.56 -9.1674 -9.8577 8 8 8 8 8 8 3 8 8 8 8 8 8 22 22 24 25 26 27 30 33 33 34 35 36 37 24 25 26 27 28 28 29 34 36 35 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783802001000000000000000000000000000000000306000000000000000014000001A00400820014C14A098023206800005108042204200800208002020000888000608A80D262284311A823820A5C0110AA81780C0F00E20000100000000004000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] [2-methoxy-3-(4-tetradecylphenoxy)propyl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] [2-methoxy-3-(4-tetradecylphenoxy)propyl] hydrogen phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] [2-methoxy-3-(4-tetradecylphenoxy)propyl] hydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] [2-methoxy-3-(4-tetradecylphenoxy)propyl] hydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] [2-methoxy-3-(4-tetradecylphenoxy)propyl] hydrogen phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-(bromomethyl)phenyl] [2-methoxy-3-(4-myristylphenoxy)propyl] hydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H48BrO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-27-19-21-29(22-20-27)36-25-31(35-2)26-37-39(33,34)38-30-18-15-17-28(23-30)24-32/h15,17-23,31H,3-14,16,24-26H2,1-2H3,(H,33,34) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PUTWMBUHQXLIQC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 10.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 626.23719 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H48BrO6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCC1=CC=C(C=C1)OCC(COP(=O)(O)OC2=CC=CC(=C2)CBr)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCC1=CC=C(C=C1)OCC(COP(=O)(O)OC2=CC=CC(=C2)CBr)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 626.23719 39 1 0 1 0 0 0 0 1 -1