16076985 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 15 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 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 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 2 3 4 13 17 18 23 26 7 8 32 33 9 34 35 10 36 37 11 38 39 12 40 41 13 42 43 14 44 45 46 47 15 48 49 16 50 51 52 53 54 19 55 56 20 57 58 21 22 59 60 61 23 62 24 63 25 25 64 65 27 28 29 66 30 67 31 68 31 69 70 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 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 3 4 13 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 7.1962 8.0622 7.6962 6.6962 9.7942 4.5981 5.4641 4.5981 5.4641 3.732 6.3301 3.732 6.3301 2.866 2.866 2 8.0622 8.6962 8.9282 9.1962 8.9282 9.7942 9.7942 10.6603 10.6603 10.6603 11.5263 10.6603 12.3923 11.5263 12.3923 4.386 3.9875 5.6762 6.0747 4.8101 5.2087 5.252 4.8535 3.52 3.1215 6.5422 6.9407 3.9441 4.3426 6.1181 5.7196 2.654 2.2554 3.0781 3.4766 1.69 1.4631 2.31 7.8501 7.4516 9.2788 8.5885 8.6592 9.5062 9.7331 8.3913 9.7942 11.1972 11.1972 11.5263 10.1233 12.9292 11.5263 12.9292 0.75 1.25 -0.116 1.616 5.25 -2.75 -2.25 -3.75 -1.25 -4.25 -0.75 -5.25 0.25 -5.75 -6.75 -7.25 2.25 -0.116 2.75 -0.9821 3.75 2.25 4.25 2.75 3.75 5.75 5.25 6.75 5.75 7.25 6.75 -2.1674 -2.8577 -2.8326 -2.1423 -4.3326 -3.6423 -0.6674 -1.3577 -3.6674 -4.3577 -1.3326 -0.6423 -5.8326 -5.1423 0.8326 0.1423 -5.1674 -5.8577 -7.3326 -6.6423 -6.7131 -7.56 -7.7869 2.8326 2.1423 0.096 0.4946 -1.292 -1.519 -0.6721 4.06 1.63 2.44 4.06 4.63 7.06 5.44 7.87 7.06 3 8 8 8 8 8 8 8 8 8 8 8 8 1 19 19 21 22 23 24 26 26 27 28 29 30 13 21 22 23 24 25 25 27 28 29 30 31 31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 478 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783802000000000000000000000000000000000000306000000000000000014000001A08000020000C04A898023206800005108042204200800208002020000888000608880C262284311A823820A4C01108A807C0C0B00E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[ethoxy(undecyl)phosphoryl]oxymethyl]-3-phenoxy-benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[ethoxy(undecyl)phosphoryl]oxymethyl]-3-phenoxybenzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[ethoxy(undecyl)phosphoryl]oxymethyl]-3-phenoxybenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[ethoxy(undecyl)phosphoryl]oxymethyl]-3-phenoxybenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[ethoxy(undecyl)phosphoryl]oxymethyl]-3-phenoxy-benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[ethoxy(undecyl)phosphoryl]oxymethyl]-3-phenoxy-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H39O4P/c1-3-5-6-7-8-9-10-11-15-21-31(27,28-4-2)29-23-24-17-16-20-26(22-24)30-25-18-13-12-14-19-25/h12-14,16-20,22H,3-11,15,21,23H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KSYIETOWQGKSQO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.25859672 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H39O4P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCP(=O)(OCC)OCC1=CC(=CC=C1)OC2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCP(=O)(OCC)OCC1=CC(=CC=C1)OC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 44.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.25859672 31 1 0 1 0 0 0 0 1 -1