70334582 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 35 8 8 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 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 6 9 10 16 5 6 11 8 12 22 23 9 10 24 25 13 28 29 26 27 30 31 14 32 15 33 34 35 36 15 37 38 17 18 19 39 20 40 21 41 21 42 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 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 41 42 7.1962 5.4641 7.1962 4.5981 3.732 4.5981 6.3301 2.866 5.4641 6.3301 5.4641 3.732 2 5.4641 4.5981 7.1962 8.0622 6.3301 8.0622 6.3301 7.1962 4.386 3.9875 6.5422 6.9407 5.252 4.8535 3.2646 2.4675 6.1181 5.7196 6.001 3.1951 1.69 1.4631 2.31 6.001 4.5981 8.5991 5.7932 8.5991 5.7932 5.25 -1.75 1.25 -3.25 -3.75 -2.25 -0.25 -3.25 -0.75 0.75 -3.75 -4.75 -3.75 -4.75 -5.25 2.25 2.75 2.75 3.75 3.75 4.25 -1.6674 -2.3577 -0.8326 -0.1423 -0.1674 -0.8577 -2.775 -2.775 1.3326 0.6423 -3.44 -5.06 -3.2131 -4.06 -4.2869 -5.06 -5.87 2.44 2.44 4.06 4.06 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 11 12 14 16 16 17 18 19 20 5 11 12 14 15 15 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 264 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E0783000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A5C01108AA1780C0A00E80100000001000000020000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[3-[(2-ethylphenyl)methoxy]propoxy]benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[3-[(2-ethylphenyl)methoxy]propoxy]benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[3-[(2-ethylphenyl)methoxy]propoxy]benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[3-[(2-ethylphenyl)methoxy]propoxy]benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromanyl-4-[3-[(2-ethylphenyl)methoxy]propoxy]benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[3-(2-ethylbenzyl)oxypropoxy]benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21BrO2/c1-2-15-6-3-4-7-16(15)14-20-12-5-13-21-18-10-8-17(19)9-11-18/h3-4,6-11H,2,5,12-14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YXRUZQYVUSFQKK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.07249 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21BrO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=CC=C1COCCCOC2=CC=C(C=C2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=CC=C1COCCCOC2=CC=C(C=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.07249 21 0 0 0 0 0 0 0 1 -1