68626101 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 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 17 17 18 16 3 6 5 8 5 9 13 19 10 20 21 12 14 15 11 22 11 23 12 24 26 25 27 28 29 16 30 17 31 18 18 32 33 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 10 6 24 12 7 25 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 2 5.4641 5.4641 6.3301 6.3301 4.5981 3.732 4.5981 5.4641 4.5981 4.5981 3.732 7.1962 2.866 4.5981 2.866 4.5981 3.732 6.8671 4.386 3.9875 4.0611 5.4641 5.135 3.1951 4.0611 7.5062 7.7331 6.8862 2.3291 5.135 5.135 3.732 -4 1 2 3.5 2.5 0.5 -2 2.5 4 -0.5 3.5 -1 4 -2.5 -2.5 -3.5 -3.5 -4 2.19 1.0826 0.3923 2.19 4.62 -0.81 -0.69 3.81 3.4631 4.31 4.5369 -2.19 -2.19 -3.81 -4.62 8 8 8 8 8 8 8 8 1 8 8 8 8 3 3 4 4 7 7 8 9 10 14 15 16 17 5 8 5 9 14 15 11 11 12 16 17 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 264 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 00000371C0782000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA1780C0100E00000110000000000000022000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-3-[3-(3-methylphenoxy)prop-1-enyl]benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-3-[3-(3-methylphenoxy)prop-1-enyl]benzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-3-[3-(3-methylphenoxy)prop-1-enyl]benzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-3-[3-(3-methylphenoxy)prop-1-enyl]benzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromanyl-3-[3-(3-methylphenoxy)prop-1-enyl]benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-3-[3-(3-methylphenoxy)prop-1-enyl]benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H15BrO/c1-13-5-2-9-16(11-13)18-10-4-7-14-6-3-8-15(17)12-14/h2-9,11-12H,10H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VYHLZNNSQVPKFD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 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=CC(=CC=C1)OCC=CC2=CC(=CC=C2)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)OCC=CC2=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