71053327 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 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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 12 4 7 4 5 19 20 21 22 9 23 24 7 8 10 11 12 13 25 26 27 14 28 15 29 16 17 30 15 31 32 18 33 18 34 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 8.9282 5.4641 3.732 4.5981 2.866 7.1962 6.3301 7.1962 2 8.0622 6.3301 8.0622 6.3301 8.0622 7.1962 8.0622 6.3301 7.1962 4.1306 3.3335 4.1996 4.9966 2.4675 3.2646 2.31 1.4631 1.69 8.5991 5.7932 5.7932 8.5991 7.1962 8.5991 5.7932 7.1962 0.5 -0.5 -0.5 -1 -1 -0.5 -1 0.5 -0.5 -1 -2 1 1 -2 -2.5 2 2 2.5 -0.0251 -0.0251 -1.475 -1.475 -1.475 -1.475 0.0369 -0.19 -1.0369 -0.69 -2.31 0.69 -2.31 -3.12 2.31 2.31 3.12 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 8 10 11 12 13 14 16 17 7 10 11 12 13 14 15 16 17 15 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 231 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0782000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA1780C0E00E80000000000880000000000000110000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-(2-butoxyphenyl)benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-(2-butoxyphenyl)benzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-(2-butoxyphenyl)benzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-(2-butoxyphenyl)benzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromanyl-2-(2-butoxyphenyl)benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-2-(2-butoxyphenyl)benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H17BrO/c1-2-3-12-18-16-11-7-5-9-14(16)13-8-4-6-10-15(13)17/h4-11H,2-3,12H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OCLHQWDWBOOTRE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.04628 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H17BrO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC1=CC=CC=C1C2=CC=CC=C2Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC1=CC=CC=C1C2=CC=CC=C2Br 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 2021.05.07 304.04628 18 0 0 0 0 0 0 0 1 -1