1369585 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 35 8 8 8 8 7 7 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 2 2 3 4 5 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 22 22 24 24 24 25 25 25 23 15 24 9 11 19 40 7 9 10 11 26 9 11 12 17 18 13 27 14 16 15 28 19 20 29 21 30 22 31 20 32 23 33 23 34 25 35 36 37 38 39 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 8 9 11 12 27 13 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 9.0398 3.732 5.6915 7.4516 5.4641 7.4128 7.9128 6.3301 6.4347 7.8195 7.2437 5.4641 5.4641 4.5981 4.5981 6.3301 8.8141 7.2318 5.4641 6.3301 9.2208 7.6385 8.633 2.866 2 8.5294 4.9272 4.0611 6.8671 9.1785 6.6152 6.8671 9.8374 7.2741 3.2646 2.4675 1.69 1.4631 2.31 6.001 4.8333 -3.5233 1.6403 -1.4082 -4.5233 1.1791 0.3131 -0.0233 0.9712 2.0927 -0.43 -0.5233 -1.5233 -2.0233 -3.0233 -2.0233 2.1972 2.9017 -3.5233 -3.0233 3.1108 3.8152 3.9198 -3.0233 -3.5233 0.2483 -0.2133 -1.7133 -1.7133 1.6956 2.8369 -3.3333 3.1756 4.3168 -2.5484 -2.5484 -2.9864 -3.8333 -4.0602 -4.8333 8 8 8 8 8 8 8 8 8 8 8 8 10 10 13 13 14 15 16 17 18 19 21 22 17 18 14 16 15 19 20 21 22 20 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 545 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3800001000000000000000000000000160000000306000000000000000014000001E0058080001AC0CA1980232C682620600880225525000820C002122041AA80106ECE80D262ACEF19B86782BE4C411CBFB9790C0100E20002100000040004000420000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4E)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxy-phenyl)methylene]pyrazolidine-3,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4E)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>E</I>)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4E)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4E)-1-(4-bromophenyl)-4-[(3-ethoxy-4-oxidanyl-phenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4E)-1-(4-bromophenyl)-4-(3-ethoxy-4-hydroxy-benzylidene)pyrazolidine-3,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H15BrN2O4/c1-2-25-16-10-11(3-8-15(16)22)9-14-17(23)20-21(18(14)24)13-6-4-12(19)5-7-13/h3-10,22H,2H2,1H3,(H,20,23)/b14-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ILHSUMFQRJAXRQ-NTEUORMPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.02152 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H15BrN2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=CC(=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=CC(=C1)/C=C/2\C(=O)NN(C2=O)C3=CC=C(C=C3)Br)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.02152 25 0 0 0 1 1 0 0 1 -1