39358672 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 35 8 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 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 13 15 15 16 16 17 18 19 19 20 20 22 22 23 23 25 25 25 26 26 26 24 10 17 25 18 26 14 21 35 8 10 12 14 28 10 13 14 13 15 16 19 20 27 18 29 17 30 21 21 22 31 23 32 24 33 24 34 36 37 38 39 40 41 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 9 10 14 13 11 27 1 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 11.0249 6.5856 2.866 6.3301 4.8255 4.5981 7.0468 6.5468 5.4641 6.3776 4.5981 8.0413 4.5981 5.5686 5.4641 3.732 3.732 5.4641 8.448 8.6291 4.5981 9.4426 9.6236 10.0303 2 7.1962 4.0611 6.799 6.001 3.1951 8.0836 8.3769 9.6947 9.988 4.0611 2.31 1.4631 1.69 7.5062 7.7331 6.8862 1.4389 0.1357 -1.9794 -1.9794 3.1842 -2.9794 1.857 2.723 1.5206 1.1138 0.0206 1.7525 1.0206 2.5151 -0.4794 -0.4794 -1.4794 -1.4794 0.8389 2.5615 -1.9794 0.7344 2.457 1.5434 -1.4794 -1.4794 1.3306 3.2894 -0.1694 -0.1694 0.3373 3.1279 0.168 2.9585 -3.2894 -0.9425 -1.1694 -2.0164 -2.0164 -1.1694 -0.9425 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 15 16 17 18 19 20 22 23 15 16 19 20 18 17 21 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 562 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C07B3800001000000000000000000000000160000000306000000000000000014000001E0058080001AC0C81980232C682620600880225525000820C002122041AA80106ECE80D272ACEF19B84702B65C415CBFB9790E01C0E20002108000040004000421000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-1-(4-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]pyrazolidine-3,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-1-(4-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>Z</I>)-1-(4-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-1-(4-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-1-(4-bromophenyl)-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-1-(4-bromophenyl)-4-(4-hydroxy-3,5-dimethoxy-benzylidene)pyrazolidine-3,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H15BrN2O5/c1-25-14-8-10(9-15(26-2)16(14)22)7-13-17(23)20-21(18(13)24)12-5-3-11(19)4-6-12/h3-9,22H,1-2H3,(H,20,23)/b13-7- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ICYLMWQHYVXUQC-QPEQYQDCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.01643 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H15BrN2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1O)OC)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1O)OC)/C=C\2/C(=O)NN(C2=O)C3=CC=C(C=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.01643 26 0 0 0 1 1 0 0 1 -1