70006314 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 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 19 19 20 20 21 21 22 18 7 11 4 5 7 23 6 24 25 9 26 27 8 28 29 30 31 10 32 33 34 35 36 37 38 39 12 13 15 40 16 41 15 16 17 42 43 18 19 20 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 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 3 4 5 7 23 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 2 3.732 4.5981 5.4641 3.732 5.4641 4.5981 6.3301 3.732 6.3301 3.732 4.5981 2.866 3.732 4.5981 2.866 3.732 2.866 4.5981 2.866 4.5981 3.732 4.5981 6.0747 5.6762 3.52 3.1215 4.8535 5.252 5.2087 4.8101 6.9407 6.5422 3.112 3.732 4.352 5.7101 6.3301 6.9501 5.135 2.3291 5.135 2.3291 5.135 2.3291 5.135 3.732 3.25 -0.75 -2.25 -2.75 -2.75 -3.75 -1.25 -4.25 -3.75 -5.25 0.25 0.75 0.75 2.25 1.75 1.75 3.25 3.75 3.75 4.75 4.75 5.25 -2.87 -2.8577 -2.1674 -2.1674 -2.8577 -3.6423 -4.3326 -1.3577 -0.6674 -4.3577 -3.6674 -3.75 -4.37 -3.75 -5.25 -5.87 -5.25 0.44 0.44 2.06 2.06 3.44 5.06 5.06 5.87 3 8 8 8 8 8 8 8 8 8 8 8 8 3 11 11 12 13 14 14 17 17 18 19 20 21 5 12 13 15 16 15 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 2019.06.18 285 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0782000001000000000000000000000000000000000306000000000000000014000001A0040000001AD04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA1780C0F00EA0000000000080004000000000010000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-[4-(2-ethylhexoxy)phenyl]benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-[4-(2-ethylhexoxy)phenyl]benzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-[4-(2-ethylhexoxy)phenyl]benzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-[4-(2-ethylhexoxy)phenyl]benzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromanyl-2-[4-(2-ethylhexoxy)phenyl]benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-[4-(2-ethylhexoxy)phenyl]benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H25BrO/c1-3-5-8-16(4-2)15-22-18-13-11-17(12-14-18)19-9-6-7-10-20(19)21/h6-7,9-14,16H,3-5,8,15H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JOIHSSDJHGVHPE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.3 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 CCCCC(CC)COC1=CC=C(C=C1)C2=CC=CC=C2Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)COC1=CC=C(C=C1)C2=CC=CC=C2Br 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 1 0 1 0 0 0 0 1 -1