69285818 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 35 8 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 2 2 3 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 11 6 12 4 5 25 26 6 8 7 27 28 9 13 14 11 29 10 30 11 15 16 31 32 17 33 18 34 35 36 37 20 21 19 38 19 39 40 22 41 23 42 24 43 24 44 45 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 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 7.1962 7.1962 5.4641 6.3301 4.5981 7.1962 3.732 6.3301 8.0622 8.0622 7.1962 8.0622 3.732 2.866 8.9282 8.0622 2.866 2 2 8.9282 7.1962 8.9282 7.1962 8.0622 5.8626 5.0656 4.1996 4.9966 5.7932 8.5991 8.2742 8.6728 4.269 2.866 8.6182 9.4651 9.2382 2.866 1.4631 1.4631 9.4651 6.6592 9.4651 6.6592 8.0622 -3.75 0.25 -0.75 -1.25 -1.25 -0.75 -0.75 -2.25 -1.25 -2.25 -2.75 0.75 0.25 -1.25 -2.75 1.75 0.75 -0.75 0.25 2.25 2.25 3.25 3.25 3.75 -0.2751 -0.2751 -1.725 -1.725 -2.56 -0.94 0.1674 0.8577 0.56 -1.87 -3.2869 -3.06 -2.2131 1.37 -1.06 0.56 1.94 1.94 3.56 3.56 4.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 7 7 8 9 10 13 14 16 16 17 18 20 21 22 23 6 8 9 13 14 11 10 11 17 18 20 21 19 19 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 346 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07820000010000000000000000000000000000000003060C0000000000000015000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA1780C0F00E40100110000880008020022000110000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-benzyloxy-4-bromo-5-methyl-2-(2-phenylethyl)benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-5-(2-phenylethyl)-4-phenylmethoxybenzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-5-(2-phenylethyl)-4-phenylmethoxybenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-5-(2-phenylethyl)-4-phenylmethoxybenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromanyl-2-methyl-5-(2-phenylethyl)-4-phenylmethoxy-benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-benzoxy-4-bromo-5-methyl-2-phenethyl-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H21BrO/c1-17-14-22(24-16-19-10-6-3-7-11-19)20(15-21(17)23)13-12-18-8-4-2-5-9-18/h2-11,14-15H,12-13,16H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HUAKNHMOCBPKCB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.07758 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H21BrO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1Br)CCC2=CC=CC=C2)OCC3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1Br)CCC2=CC=CC=C2)OCC3=CC=CC=C3 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 2021.05.07 380.07758 24 0 0 0 0 0 0 0 1 -1