68584580 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 35 8 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 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 18 18 12 3 5 4 10 19 8 9 7 11 7 12 16 20 14 21 15 22 18 23 13 24 13 25 17 26 17 27 28 29 30 31 32 33 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 3 2 4 10 19 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 3.732 3.732 4.5981 4.5981 3.732 2.866 2.866 5.4641 3.732 5.4641 4.5981 3.732 4.5981 5.4641 3.732 2 4.5981 6.3301 4.5981 2.3291 6.001 3.1951 5.4641 5.135 5.135 6.001 3.1951 1.69 1.4631 2.31 4.5981 6.8671 6.3301 -3.75 0.25 0.75 1.75 -0.75 -2.25 -1.25 2.25 2.25 0.25 -1.25 -2.75 -2.25 3.25 3.25 -2.75 3.75 0.75 0.13 -0.94 1.94 1.94 -0.37 -0.94 -2.56 3.56 3.56 -2.2131 -3.06 -3.2869 4.37 0.44 1.37 3 8 8 8 8 8 8 8 8 8 8 8 8 3 4 4 5 5 6 6 8 9 11 12 14 15 10 8 9 7 11 7 12 14 15 13 13 17 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0782000001000000000000000000000000000000000306000000000000000014000001A0040000001AC14A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA1780C0B00E00100100000080000020020000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-2-methyl-4-(1-phenylallyloxy)benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-2-methyl-4-(1-phenylprop-2-enoxy)benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-2-methyl-4-(1-phenylprop-2-enoxy)benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-2-methyl-4-(1-phenylprop-2-enoxy)benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromanyl-2-methyl-4-(1-phenylprop-2-enoxy)benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-2-methyl-4-(1-phenylallyloxy)benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15BrO/c1-3-16(13-7-5-4-6-8-13)18-14-9-10-15(17)12(2)11-14/h3-11,16H,1H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XERKCSOYYYSRRM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.03063 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H15BrO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)OC(C=C)C2=CC=CC=C2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)OC(C=C)C2=CC=CC=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.03063 18 1 0 1 0 0 0 0 1 -1