5003293 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 35 35 8 8 8 8 7 7 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 2 3 4 5 5 6 6 7 7 7 8 8 9 9 9 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 22 22 23 23 25 25 25 21 24 10 12 19 25 20 34 8 10 11 12 26 10 12 13 16 17 14 27 15 18 19 28 22 29 23 30 21 31 20 21 24 32 24 33 35 36 37 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 9 10 12 13 14 27 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 7.4888 2.181 5.5293 3.7692 4.0246 5.7567 3.808 3.308 4.8907 4.7861 3.4013 3.9771 5.7567 5.7567 4.8907 2.4067 3.989 6.6227 4.8907 5.7567 6.6227 2 3.5823 2.5878 3.1586 2.6914 6.2936 4.3537 2.0423 4.6056 7.1597 1.3834 3.9467 6.2936 2.8486 2.6217 3.4686 3.5233 -4.8333 -1.6403 1.4082 3.5233 4.5233 -1.1791 -0.3131 0.0233 -0.9712 -2.0927 0.43 0.5233 1.5233 2.0233 -2.1972 -2.9017 2.0233 3.0233 3.5233 3.0233 -3.1108 -3.8152 -3.9198 3.0233 -0.2483 0.2133 1.7133 -1.6956 -2.8369 1.7133 -3.1756 -4.3168 4.8333 3.5602 2.7133 2.4864 1 8 8 8 8 8 8 8 8 8 8 8 8 9 11 11 14 14 15 16 17 18 19 20 22 23 13 16 17 15 18 19 22 23 21 20 21 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 563 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 2 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 00000371C07B3800001800000000000000000000000160000000306000000000000000014000001E0058080001AC0C81980232C682620600880225525000820C002122041AA80106ECE80D262ACEF19B84702B64C411CBFB9790C0100E20002110800044004000422100008800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-bromo-4-hydroxy-5-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 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-bromanyl-5-methoxy-4-oxidanyl-phenyl)methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-bromo-4-hydroxy-5-methoxy-benzylidene)-1-(4-bromophenyl)pyrazolidine-3,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H12Br2N2O4/c1-25-14-8-9(7-13(19)15(14)22)6-12-16(23)20-21(17(12)24)11-4-2-10(18)3-5-11/h2-8,22H,1H3,(H,20,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PMDHYOFDFSWQCD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.91433 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H12Br2N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.1 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)Br)O 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)Br)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.91638 25 0 0 0 1 0 1 0 1 -1