70521001 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 35 8 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 12 14 17 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 13 37 38 39 14 15 40 16 16 41 42 18 19 20 43 21 44 22 45 22 46 47 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 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 4.5981 6.3301 3.732 3.732 2.866 4.5981 2.866 4.5981 2 5.4641 2 5.4641 6.3301 6.3301 7.1962 7.1962 7.1962 8.0622 7.1962 8.9282 8.0622 8.9282 3.9441 4.3426 3.52 3.1215 2.654 2.2554 4.8101 5.2087 3.0781 3.4766 4.386 3.9875 1.788 1.3894 1.38 2 2.62 6.3301 7.7331 7.7331 8.0622 6.6592 9.4651 8.0622 9.4651 2.25 3.25 -2.25 -1.25 -2.75 -0.75 -3.75 0.25 -4.25 0.75 -5.25 1.75 0.25 2.25 0.75 1.75 3.75 3.25 4.75 3.75 5.25 4.75 -2.8326 -2.1423 -0.6674 -1.3577 -2.1674 -2.8577 -1.3326 -0.6423 -4.3326 -3.6423 0.8326 0.1423 -3.6674 -4.3577 -5.25 -5.87 -5.25 -0.37 0.44 2.06 2.63 5.06 3.44 5.87 5.06 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 13 14 15 17 17 18 19 20 21 12 13 14 15 16 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 275 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0782000001000000000000000000000000000000000306000000000000000014000001A0040000001AC048098003206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA1780C0F00E00000100000084000000020000010800000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-octyl-3-phenoxy-benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-octyl-3-phenoxybenzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-octyl-3-phenoxybenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-octyl-3-phenoxybenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromanyl-1-octyl-3-phenoxy-benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-bromo-1-octyl-3-phenoxy-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H25BrO/c1-2-3-4-5-6-8-12-17-13-11-16-19(20(17)21)22-18-14-9-7-10-15-18/h7,9-11,13-16H,2-6,8,12H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NAWQRVVJYKLCQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 8.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.10888 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H25BrO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC1=C(C(=CC=C1)OC2=CC=CC=C2)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC1=C(C(=CC=C1)OC2=CC=CC=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 9.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.10888 22 0 0 0 0 0 0 0 1 -1