69859161 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 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 14 15 15 16 16 17 18 11 6 17 4 8 19 20 9 10 7 11 14 7 12 21 17 22 15 23 16 24 13 13 25 26 27 28 29 18 30 18 31 32 33 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 8 3 22 17 2 32 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 5.4641 5.4641 2.866 3.732 2.866 4.5981 6.3301 4.5981 3.732 4.5981 4.5981 2 6.3301 4.5981 4.5981 5.4641 5.6762 6.0747 2.3291 4.0611 6.8671 4.0611 5.135 5.135 1.69 1.4631 2.31 6.8671 4.0611 5.135 5.4641 -4.5 -0.5 1.5 2.5 -3 -1.5 -2 1 3 3 -3.5 -2 -3 -3.5 4 4 0 4.5 0.9174 1.6077 -1.69 1.31 2.69 2.69 -1.69 -3.31 -2.9631 -3.81 -4.0369 4.31 4.31 -0.31 5.12 8 8 8 8 8 8 1 8 8 8 8 8 8 4 4 5 5 6 6 8 9 10 11 12 15 16 9 10 7 11 7 12 17 15 16 13 13 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 258 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0782000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A80302024C01108AA1780C0900E00100100000080000020020000010000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-(3-phenylprop-1-enoxy)benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-(3-phenylprop-1-enoxy)benzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-(3-phenylprop-1-enoxy)benzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-(3-phenylprop-1-enoxy)benzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromanyl-2-methyl-4-(3-phenylprop-1-enoxy)benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-methyl-4-(3-phenylprop-1-enoxy)benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H15BrO/c1-13-12-15(9-10-16(13)17)18-11-5-8-14-6-3-2-4-7-14/h2-7,9-12H,8H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ALDVCESVZXBELR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 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 CC1=C(C=CC(=C1)OC=CCC2=CC=CC=C2)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)OC=CCC2=CC=CC=C2)Br 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