69742403 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 37 38 39 40 41 42 35 8 8 6 6 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 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 8 14 9 15 5 6 22 23 7 24 25 8 26 27 9 10 28 29 11 12 30 13 31 13 32 33 16 17 18 34 35 19 36 20 37 38 39 40 21 41 21 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 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 37 38 39 40 41 42 10.6603 7.1962 3.732 6.3301 5.4641 6.3301 5.4641 7.1962 4.5981 6.3301 4.5981 6.3301 5.4641 8.0622 2.866 8.0622 8.9282 2 8.9282 9.7942 9.7942 6.5422 6.9407 5.252 4.8535 6.1181 5.7196 7.4082 7.8067 6.8671 4.0611 6.8671 5.4641 2.4675 3.2646 7.5252 8.9282 2.31 1.4631 1.69 8.9282 10.3312 4 2 -2 -0.5 -1 0.5 -2 1 -2.5 -2.5 -3.5 -3.5 -4 2.5 -2.5 3.5 2 -2 4 2.5 3.5 -1.0826 -0.3923 -0.4174 -1.1077 1.0826 0.3923 0.4174 1.1077 -2.19 -3.81 -3.81 -4.62 -2.975 -2.975 3.81 1.38 -1.4631 -1.69 -2.5369 4.62 2.19 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 10 11 12 14 14 16 17 19 20 9 10 11 12 13 13 16 17 19 20 21 21 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 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA1780C0B00E00100000000800000020000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-[4-(2-ethoxyphenyl)butoxy]benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-[4-(2-ethoxyphenyl)butoxy]benzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-[4-(2-ethoxyphenyl)butoxy]benzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-[4-(2-ethoxyphenyl)butoxy]benzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromanyl-4-[4-(2-ethoxyphenyl)butoxy]benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-(4-o-phenetylbutoxy)benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H21BrO2/c1-2-20-18-9-4-3-7-15(18)8-5-6-14-21-17-12-10-16(19)11-13-17/h3-4,7,9-13H,2,5-6,8,14H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XVROXXXBRNSCJB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.07249 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H21BrO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC=C1CCCCOC2=CC=C(C=C2)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC=C1CCCCOC2=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 2021.05.07 348.07249 21 0 0 0 0 0 0 0 1 -1