1275895 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 53 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 2 3 3 4 5 6 6 7 7 7 8 8 9 9 9 11 11 12 12 14 14 15 15 16 17 17 18 18 19 19 20 22 22 23 23 25 25 25 26 26 26 21 24 16 25 10 13 20 40 8 10 11 13 28 10 12 13 18 19 14 27 15 17 16 29 20 21 30 22 31 23 32 21 24 33 24 34 26 35 36 37 38 39 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 9 10 13 12 14 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 7.1962 11.8909 3.732 7.4516 5.6915 5.4641 7.9128 7.4128 6.3301 7.2437 8.9073 5.4641 6.4347 5.4641 4.5981 4.5981 6.3301 9.3141 9.4951 5.4641 6.3301 10.3086 10.4896 10.8964 2.866 2 4.9272 7.665 4.0611 6.8671 8.9496 9.2429 10.5608 10.8541 3.2646 2.4675 1.69 1.4631 2.31 6.001 -1.9794 1.4389 -1.9794 0.1357 3.1842 -2.9794 1.857 2.723 1.5206 1.1138 1.7525 1.0206 2.5151 0.0206 -0.4794 -1.4794 -0.4794 0.8389 2.5615 -1.9794 -1.4794 0.7344 2.457 1.5434 -1.4794 -1.9794 1.3306 3.2894 -0.1694 -0.1694 0.3373 3.1279 0.168 2.9585 -1.0045 -1.0045 -1.4425 -2.2894 -2.5164 -3.2894 8 8 8 8 8 8 8 8 8 8 8 8 11 11 14 14 15 16 17 18 19 20 22 23 18 19 15 17 16 20 21 22 23 21 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 580 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3800001200000000000000000000000160000000306000000000000000014000001E0078080001AC0CA3980232C682620600880225525000820C002122041AA80106ECE80D262ACEF19B86782BE4C411CBFB9790C0100E20002100000040004000420000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodo-phenyl)methylene]pyrazolidine-3,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>Z</I>)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-1-(4-bromophenyl)-4-[(3-ethoxy-5-iodanyl-4-oxidanyl-phenyl)methylidene]pyrazolidine-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-1-(4-bromophenyl)-4-(3-ethoxy-4-hydroxy-5-iodo-benzylidene)pyrazolidine-3,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H14BrIN2O4/c1-2-26-15-9-10(8-14(20)16(15)23)7-13-17(24)21-22(18(13)25)12-5-3-11(19)4-6-12/h3-9,23H,2H2,1H3,(H,21,24)/b13-7- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GUEHWHYYCGCTCY-QPEQYQDCSA-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 2021.05.07 527.91817 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14BrIN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C(=CC(=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)I)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C(C(=CC(=C1)/C=C\2/C(=O)NN(C2=O)C3=CC=C(C=C3)Br)I)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 2021.05.07 527.91817 26 0 0 0 1 1 0 0 1 -1