70181018 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 9 8 8 8 8 8 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 28 28 28 29 29 29 27 7 9 11 20 17 51 26 28 26 8 12 30 11 31 32 10 16 13 15 33 34 35 36 37 19 38 39 15 17 18 40 17 41 22 23 42 43 44 21 45 46 26 47 48 24 49 25 50 27 52 27 53 29 54 55 56 57 58 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 2 8 12 30 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 6.3301 6.3301 4.5981 4.5981 2.866 2 5.4641 5.4641 6.3301 7.1962 4.5981 4.5981 8.0622 6.3301 7.1962 5.4641 5.4641 6.3301 8.9282 3.732 3.732 5.4641 7.1962 5.4641 7.1962 2.866 6.3301 2 2 5.4641 5.6762 6.0747 4.386 3.9875 4.9081 4.0611 4.2881 7.6636 8.4607 7.7331 4.9272 9.2382 9.4651 8.6182 3.52 3.1215 3.9441 4.3426 4.9272 7.7331 4.0611 4.9272 7.7331 1.788 1.3894 1.38 2 2.62 7.25 0.25 -2.75 3.25 -5.75 -4.25 -0.25 -1.25 1.25 1.75 -1.75 0.25 1.25 3.25 2.75 1.75 2.75 4.25 1.75 -3.25 -4.25 4.75 4.75 5.75 5.75 -4.75 6.25 -6.25 -7.25 0.37 -1.8326 -1.1423 -1.1674 -1.8577 0.7869 0.56 -0.2869 0.7751 0.7751 3.06 1.44 1.2131 2.06 2.2869 -2.6674 -3.3577 -4.8326 -4.1423 4.44 4.44 2.94 6.06 6.06 -5.6674 -6.3577 -7.25 -7.87 -7.25 3 8 8 8 8 8 8 8 8 8 8 8 8 7 9 9 10 14 14 16 18 18 22 23 24 25 12 10 16 15 15 17 17 22 23 24 25 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 466 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783900000000000000000000000000000000000000306000000000000000014000001B00000800000C14A0980A320E80000600880220D208000208002020000888010608880C272686311A827820A5E01508B80780E0FC0EA0000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxy-phenoxy]butoxy]propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]propanoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[3-[2-ethyl-4-(4-fluorophenyl)-5-oxidanyl-phenoxy]butoxy]propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxy-phenoxy]butoxy]propionic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H29FO5/c1-4-17-14-20(18-6-8-19(24)9-7-18)21(25)15-22(17)29-16(3)10-12-27-13-11-23(26)28-5-2/h6-9,14-16,25H,4-5,10-13H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HVGCRTNRETWXNF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.19990218 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H29FO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=C(C=C1OC(C)CCOCCC(=O)OCC)O)C2=CC=C(C=C2)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=C(C=C1OC(C)CCOCCC(=O)OCC)O)C2=CC=C(C=C2)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.19990218 29 1 0 1 0 0 0 0 1 -1