69859163 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 4 4 4 5 6 6 6 7 8 8 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 9 3 5 7 8 5 11 12 14 7 9 13 19 10 20 10 21 15 22 16 23 24 25 26 18 27 17 28 17 29 30 31 32 33 1 1 1 2 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 5 2 4 14 18 27 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 3.732 4.5981 4.5981 2.866 2.866 4.5981 3.732 4.5981 5.4641 3.732 2 5.4641 5.4641 3.732 4.5981 6.3301 2.3291 5.135 5.135 6.001 3.1951 1.69 1.4631 2.31 5.4641 6.001 3.1951 4.5981 6.6401 6.8671 6.0201 -3.75 0.25 -0.75 1.75 0.75 -2.25 -1.25 -1.25 -2.75 -2.25 2.25 2.25 -2.75 0.25 3.25 3.25 3.75 0.75 -0.94 -0.94 -2.56 1.94 1.94 -2.2131 -3.06 -3.2869 -0.37 3.56 3.56 4.37 0.2131 1.06 1.2869 8 8 8 8 1 8 8 8 8 8 8 8 8 3 3 4 4 5 6 6 8 9 11 12 15 16 7 8 11 12 14 7 9 10 10 15 16 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 281 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0782000001000000000000000000000000000000000306000000000000000014000001A0040000001AC048098003206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA1780C0300E00100100000080000020020000010000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-(1-phenylprop-1-enoxy)benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-(1-phenylprop-1-enoxy)benzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-(1-phenylprop-1-enoxy)benzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-(1-phenylprop-1-enoxy)benzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromanyl-2-methyl-4-(1-phenylprop-1-enoxy)benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-(1-phenylprop-1-enoxy)benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H15BrO/c1-3-16(13-7-5-4-6-8-13)18-14-9-10-15(17)12(2)11-14/h3-11H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SXIUFSDFCAXHFS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 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 2019.06.18 C16H15BrO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.19 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C1=CC=CC=C1)OC2=CC(=C(C=C2)Br)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C1=CC=CC=C1)OC2=CC(=C(C=C2)Br)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 9.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.03063 18 0 0 0 1 0 1 0 1 -1