3341362 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 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 24 24 24 25 25 25 26 26 27 27 23 17 24 9 16 25 11 7 9 10 11 28 9 11 12 18 19 13 29 14 15 16 30 20 31 17 20 21 32 22 33 34 23 35 23 36 26 37 38 39 40 41 27 42 43 44 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 8 9 11 12 13 29 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 8.1737 4.5981 4.8255 2.866 6.5856 6.5468 7.0468 5.4641 5.5686 6.9535 6.3776 4.5981 4.5981 3.732 5.4641 3.732 4.5981 7.948 6.3657 5.4641 8.3548 6.7725 7.767 5.4641 2 5.4641 6.3301 7.6634 4.0611 3.1951 6.001 8.3125 5.7491 6.001 8.9714 6.408 6.0747 5.6762 2.31 1.4631 1.69 4.9272 6.3301 6.8671 5.6783 -3.6783 2.4853 -2.6783 -0.5632 2.0241 1.1581 0.8217 1.8162 2.9377 0.415 0.3217 -0.6783 -1.1783 -1.1783 -2.1783 -2.6783 3.0422 3.7467 -2.1783 3.9558 4.6602 4.7648 -4.1783 -2.1783 -5.1783 -5.6783 1.0933 0.6317 -0.8683 -0.8683 2.5406 3.6819 -2.4883 4.0206 5.1618 -4.286 -3.5957 -1.6414 -1.8683 -2.7152 -5.4883 -6.2983 -5.3683 1 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 13 13 14 15 16 17 18 19 21 22 12 18 19 14 15 16 20 17 20 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 601 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800001000000000000000000000000160000000306000000000000000014000001E0058000001AC0CA1980232C682620400880225525000820C002122041AA80106ECE80D262ACCF19B86382AE4C411CAEB9790C0100E20002100000040004000420000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-allyloxy-3-methoxy-phenyl)methylene]-1-(4-bromophenyl)pyrazolidine-3,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-bromophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-bromophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-bromophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-bromophenyl)-4-[(3-methoxy-4-prop-2-enoxy-phenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-allyloxy-3-methoxy-benzylidene)-1-(4-bromophenyl)pyrazolidine-3,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17BrN2O4/c1-3-10-27-17-9-4-13(12-18(17)26-2)11-16-19(24)22-23(20(16)25)15-7-5-14(21)6-8-15/h3-9,11-12H,1,10H2,2H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KHLVKNJLBSQZNB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.03717 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17BrN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)OCC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)OCC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.03717 27 0 0 0 1 0 1 0 1 -1