44144038 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 9 8 8 8 8 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 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 22 23 23 24 25 25 25 22 16 21 17 21 11 19 25 7 8 9 26 10 27 28 11 29 30 14 15 12 13 12 31 19 20 16 32 18 33 17 18 34 22 23 35 36 37 24 24 38 39 40 41 42 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 6 7 9 8 26 2 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 2.866 9.8744 9.8744 5.4641 4.5981 6.3301 5.4641 6.3301 7.1962 4.5981 5.4641 4.5981 3.732 8.0622 7.1962 8.9282 8.9282 8.0622 3.732 2.866 10.458 2.866 2 2 4.5981 6.8671 5.0656 5.8626 6.9407 6.5422 4.0611 8.0622 6.6592 8.0622 2.866 10.9189 10.9189 1.4631 1.4631 3.9781 4.5981 5.2181 -2.75 0.0547 -1.5547 2.75 -1.75 0.25 -0.25 1.25 -0.25 0.25 1.75 1.25 -0.25 0.25 -1.25 -0.25 -1.25 -1.75 -1.25 0.25 -0.75 -1.75 -0.25 -1.25 -2.75 0.56 -0.7249 -0.7249 1.1423 1.8326 1.56 0.87 -1.56 -2.37 0.87 -1.1647 -0.3353 0.06 -1.56 -2.75 -3.37 -2.75 6 8 8 8 8 8 8 8 8 8 8 8 8 6 9 9 13 13 14 15 16 17 19 20 22 23 9 14 15 19 20 16 18 17 18 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 534 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783900000000000000000000000000000120000000306080000000000048014000001B00000000000D0480980B320E800004008802A05200000208002020000888010688C81D263284311AA0302224C0110EA90788C8F08EA0000100000840004000020000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-methoxy-phenyl)cyclohex-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-methoxyphenyl)-1-cyclohex-2-enone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>R</I>)-5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-methoxyphenyl)cyclohex-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-methoxyphenyl)cyclohex-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-5-(1,3-benzodioxol-5-yl)-3-(3-fluoranyl-2-methoxy-phenyl)cyclohex-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-5-(1,3-benzodioxol-5-yl)-3-(3-fluoro-2-methoxy-phenyl)cyclohex-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17FO4/c1-23-20-16(3-2-4-17(20)21)14-7-13(8-15(22)9-14)12-5-6-18-19(10-12)25-11-24-18/h2-6,9-10,13H,7-8,11H2,1H3/t13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KBUYVNGJNIZOLB-CYBMUJFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.11108718 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17FO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC=C1F)C2=CC(=O)CC(C2)C3=CC4=C(C=C3)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC=C1F)C2=CC(=O)C[C@@H](C2)C3=CC4=C(C=C3)OCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.11108718 25 1 1 0 0 0 0 0 1 -1