57399208 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 17 17 9 8 8 8 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 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 17 18 18 19 19 20 20 16 21 17 8 13 12 32 12 8 9 22 23 12 24 10 11 14 25 15 26 17 18 16 27 16 28 19 20 29 21 30 21 31 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 8 4 7 12 24 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 8.0622 3.732 2 3.732 6.3301 5.4641 4.5981 4.5981 5.4641 5.4641 6.3301 5.4641 3.732 6.3301 7.1962 7.1962 2.866 4.5981 2.866 4.5981 3.732 4.386 3.9875 4.5981 4.9272 6.3301 6.3301 7.7331 5.135 2.3291 5.135 6.8671 3.75 -3.75 -0.75 0.25 0.75 -0.75 1.75 0.75 2.25 3.25 1.75 0.25 -0.75 3.75 2.25 3.25 -1.25 -1.25 -2.25 -2.25 -2.75 2.3326 1.6423 0.13 3.56 1.13 4.37 1.94 -0.94 -2.56 -2.56 0.44 3 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 13 13 14 15 17 18 19 20 7 10 11 14 15 17 18 16 16 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 348 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703100060000000000000000000000000000000000306000000000000000014000001B02000800000C16A0982A300E80000600880220D20802020800202500088801460A880D263285331E827820A4C0110BA80788C8A08E04200000000000000840000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-2-fluoro-phenoxy)-3-(4-chlorophenyl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-2-fluorophenoxy)-3-(4-chlorophenyl)propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-2-fluorophenoxy)-3-(4-chlorophenyl)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-2-fluorophenoxy)-3-(4-chlorophenyl)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloranyl-2-fluoranyl-phenoxy)-3-(4-chlorophenyl)propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-chloro-2-fluoro-phenoxy)-3-(4-chlorophenyl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H11Cl2FO3/c16-10-3-1-9(2-4-10)7-14(15(19)20)21-13-6-5-11(17)8-12(13)18/h1-6,8,14H,7H2,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YAQRTSUWRLFVKP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.0069278 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H11Cl2FO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1CC(C(=O)O)OC2=C(C=C(C=C2)Cl)F)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1CC(C(=O)O)OC2=C(C=C(C=C2)Cl)F)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.0069278 21 1 0 1 0 0 0 0 1 -1