70522774 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 35 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 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 20 20 17 6 11 12 18 5 7 8 13 14 9 10 9 21 10 22 23 24 12 25 26 27 28 15 29 16 30 17 31 17 32 19 33 34 20 35 36 37 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 4.5981 4.5981 2.866 4.5981 4.5981 4.5981 3.732 5.4641 3.732 5.4641 3.732 3.732 5.4641 3.732 5.4641 3.732 4.5981 2.866 2 2 3.1951 6.001 3.1951 6.001 3.52 3.1215 3.9441 4.3426 6.001 3.1951 6.001 3.1951 3.0781 3.4766 1.4631 1.4631 2.5369 5.75 -1.25 -3.25 1.75 2.75 -0.25 1.25 1.25 0.25 0.25 -1.75 -2.75 3.25 3.25 4.25 4.25 4.75 -4.25 -4.75 -5.75 1.56 1.56 -0.06 -0.06 -1.1674 -1.8577 -3.3326 -2.6423 2.94 2.94 4.56 4.56 -4.8326 -4.1423 -4.44 -6.06 -6.06 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 8 13 14 15 16 7 8 13 14 9 10 9 10 15 16 17 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 266 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023006800004008002204200000208002020040888000608A80D262284311A823820A4C0110AAA1780C0F00EA2000000000000004400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-allyloxyethoxy)-4-(4-bromophenyl)benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[4-(2-prop-2-enoxyethoxy)phenyl]benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[4-(2-prop-2-enoxyethoxy)phenyl]benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[4-(2-prop-2-enoxyethoxy)phenyl]benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromanyl-4-[4-(2-prop-2-enoxyethoxy)phenyl]benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-allyloxyethoxy)-4-(4-bromophenyl)benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H17BrO2/c1-2-11-19-12-13-20-17-9-5-15(6-10-17)14-3-7-16(18)8-4-14/h2-10H,1,11-13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BWMCGCOOBRXADH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.04119 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H17BrO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCOCCOC1=CC=C(C=C1)C2=CC=C(C=C2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCOCCOC1=CC=C(C=C1)C2=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 2021.05.07 332.04119 20 0 0 0 0 0 0 0 1 -1