70291513 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 35 8 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 15 6 8 4 5 20 21 6 22 23 7 24 25 26 27 28 29 30 11 12 10 13 14 15 16 13 31 14 32 33 34 17 18 35 19 36 19 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 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 2 3.732 5.4641 4.5981 5.4641 4.5981 6.3301 3.732 3.732 3.732 4.5981 2.866 4.5981 2.866 2.866 4.5981 2.866 4.5981 3.732 6.0747 5.6762 3.9875 4.386 4.8535 5.252 5.2087 4.8101 6.0201 6.8671 6.6401 5.135 2.3291 5.135 2.3291 5.135 2.3291 5.135 3.732 2.75 -1.25 -3.25 -2.75 -4.25 -1.75 -4.75 -0.25 1.75 2.75 0.25 0.25 1.25 1.25 3.25 3.25 4.25 4.25 4.75 -3.3577 -2.6674 -2.6423 -3.3326 -4.1423 -4.8326 -1.8577 -1.1674 -5.2869 -5.06 -4.2131 -0.06 -0.06 1.56 1.56 2.94 4.56 4.56 5.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 15 16 17 18 11 12 13 14 15 16 13 14 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 235 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0782000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA1780C0F00EA0000000000080004000000000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-2-(4-pentoxyphenyl)benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-2-(4-pentoxyphenyl)benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-2-(4-pentoxyphenyl)benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-2-(4-pentoxyphenyl)benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromanyl-2-(4-pentoxyphenyl)benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-amoxy-4-(2-bromophenyl)benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H19BrO/c1-2-3-6-13-19-15-11-9-14(10-12-15)16-7-4-5-8-17(16)18/h4-5,7-12H,2-3,6,13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AQLPKXNSMPPWPD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.06193 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H19BrO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCOC1=CC=C(C=C1)C2=CC=CC=C2Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCOC1=CC=C(C=C1)C2=CC=CC=C2Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.06193 19 0 0 0 0 0 0 0 1 -1