55027294 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 36 35 8 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 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 6 8 10 14 5 7 9 13 20 21 7 11 22 10 23 24 12 25 26 27 12 28 29 30 31 32 15 16 17 33 18 34 19 35 19 36 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 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 36 5.4641 3.732 5.4641 2.866 2 3.732 2.866 4.5981 3.732 4.5981 4.5981 4.5981 2 5.4641 4.5981 6.3301 4.5981 6.3301 5.4641 1.788 1.3894 2.3291 4.8101 5.2087 3.732 4.386 3.9875 5.135 5.135 1.38 2 2.62 4.0611 6.8671 4.0611 6.8671 5 -1 1 -3.5 -4 -2 -2.5 -0.5 -4 0.5 -2.5 -3.5 -5 2 2.5 2.5 3.5 3.5 4 -3.4174 -4.1077 -2.19 -1.0826 -0.3923 -4.62 1.0826 0.3923 -2.19 -3.81 -5 -5.62 -5 2.19 2.19 3.81 3.81 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 9 11 14 14 15 16 17 18 7 9 7 11 12 12 15 16 17 18 19 19 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 239 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80D262284311A823820A4C0110AAA1780C0B00E00100100000000000020020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-[2-(3-ethylphenoxy)ethoxy]benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-[2-(3-ethylphenoxy)ethoxy]benzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-[2-(3-ethylphenoxy)ethoxy]benzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-[2-(3-ethylphenoxy)ethoxy]benzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromanyl-4-[2-(3-ethylphenoxy)ethoxy]benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-[2-(3-ethylphenoxy)ethoxy]benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H17BrO2/c1-2-13-4-3-5-16(12-13)19-11-10-18-15-8-6-14(17)7-9-15/h3-9,12H,2,10-11H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GLIBNEFCAHKJHP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.04119 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H17BrO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=CC=C1)OCCOC2=CC=C(C=C2)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=CC=C1)OCCOC2=CC=C(C=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 18.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.04119 19 0 0 0 0 0 0 0 1 -1