69878140 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 35 8 8 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 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 7 9 11 15 8 18 6 7 22 23 8 10 24 25 12 11 26 27 13 28 29 30 14 31 14 32 33 16 17 19 34 20 35 36 37 38 21 39 21 40 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 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 7.1962 5.4641 7.1962 2.866 4.5981 4.5981 5.4641 3.732 6.3301 5.4641 6.3301 3.732 5.4641 4.5981 7.1962 8.0622 6.3301 2 8.0622 6.3301 7.1962 4.386 3.9875 5.6762 6.0747 6.5422 6.9407 6.001 6.1181 5.7196 3.1951 6.001 4.5981 8.5991 5.7932 1.69 1.4631 2.31 8.5991 5.7932 5.25 -0.75 1.25 -3.25 -2.25 -3.25 -1.75 -3.75 -0.25 -3.75 0.75 -4.75 -4.75 -5.25 2.25 2.75 2.75 -3.75 3.75 3.75 4.25 -1.6674 -2.3577 -2.3326 -1.6423 -0.8326 -0.1423 -3.44 1.3326 0.6423 -5.06 -5.06 -5.87 2.44 2.44 -3.2131 -4.06 -4.2869 4.06 4.06 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 10 12 13 15 15 16 17 19 20 8 10 12 13 14 14 16 17 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 267 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80D262284311A823820A4C0110AAA17C0C0A00E00100000000800000020000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromanyl-4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[2-[2-(2-methoxyphenyl)ethoxy]ethoxy]benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19BrO3/c1-19-17-5-3-2-4-14(17)10-11-20-12-13-21-16-8-6-15(18)7-9-16/h2-9H,10-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZSBKYQGTCNHKJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.05176 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19BrO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CCOCCOC2=CC=C(C=C2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CCOCCOC2=CC=C(C=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 27.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.05176 21 0 0 0 0 0 0 0 1 -1