57400967 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 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 1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 15 7 12 11 32 11 7 8 21 22 11 23 9 10 13 24 14 25 16 17 15 26 15 27 18 28 19 29 20 30 20 31 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 1 2 1 2 1 1 1 7 3 6 11 23 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 2.866 7.1962 2.866 5.4641 4.5981 3.732 3.732 4.5981 5.4641 4.5981 4.5981 2.866 6.3301 5.4641 6.3301 2 3.732 2 3.732 2.866 3.52 3.1215 3.732 5.4641 4.0611 6.8671 5.4641 1.4631 4.269 1.4631 4.269 6.001 -3.75 3.75 0.25 0.75 -0.75 1.75 0.75 2.25 1.75 3.25 0.25 -0.75 2.25 3.75 3.25 -1.25 -1.25 -2.25 -2.25 -2.75 2.3326 1.6423 0.13 1.13 3.56 1.94 4.37 -0.94 -0.94 -2.56 -2.56 0.44 3 8 8 8 8 8 8 8 8 8 8 8 8 7 8 8 9 10 12 12 13 14 16 17 18 19 6 9 10 13 14 16 17 15 15 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703100040000000000000000000000000000000000306000000000000000014000001B02000800000C16A0982A300E80000600880220D20802020800202500088801460A880D263285331E827820A4C0110BA80788C8A08E00200000000000000040000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenoxy)-3-(4-fluorophenyl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenoxy)-3-(4-fluorophenyl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenoxy)-3-(4-fluorophenyl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenoxy)-3-(4-fluorophenyl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chloranylphenoxy)-3-(4-fluorophenyl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenoxy)-3-(4-fluorophenyl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H12ClFO3/c16-11-3-7-13(8-4-11)20-14(15(18)19)9-10-1-5-12(17)6-2-10/h1-8,14H,9H2,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SMVSZIQBLBEBJB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.0459001 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H12ClFO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.70 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1CC(C(=O)O)OC2=CC=C(C=C2)Cl)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1CC(C(=O)O)OC2=CC=C(C=C2)Cl)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.0459001 20 1 0 1 0 0 0 0 1 -1