46496103 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 45 46 47 48 49 50 51 52 53 54 9 8 8 8 8 8 8 7 7 7 6 6 6 6 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 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 14 15 15 16 16 17 17 17 18 19 20 20 21 22 22 23 24 24 24 28 28 29 29 30 30 31 31 32 32 32 34 34 34 33 13 32 14 34 27 54 26 25 27 15 26 39 10 25 43 21 12 13 27 16 21 14 18 19 20 18 35 19 22 25 36 37 23 38 40 23 41 42 26 28 29 30 44 31 45 33 46 33 47 48 49 50 51 52 53 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 10 -1 9 21 12 40 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 42 43 44 45 46 47 48 49 50 51 52 53 54 2 15.8564 15.8564 14.9904 5.4641 9.7942 13.2583 6.3301 10.6603 11.5263 14.1244 13.2583 14.9904 14.9904 7.1962 13.2583 8.9282 14.1244 8.0622 7.1962 12.3923 8.9282 8.0622 4.5981 9.7942 5.4641 14.1244 3.732 4.5981 2.866 3.732 16.7224 2.866 15.8564 12.7214 14.1244 8.0622 6.6592 6.3301 12.3923 9.4651 8.0622 10.6603 3.732 5.135 2.3291 3.732 16.4124 17.2594 17.0324 15.2364 15.8564 16.4764 14.9904 -1.56 0.44 -1.56 1.94 1.44 -1.06 1.94 -0.06 0.44 -0.06 0.44 -0.06 -0.06 -1.06 0.44 -1.06 0.44 -1.56 -0.06 1.44 0.44 1.44 1.94 -0.06 -0.06 0.44 1.44 0.44 -1.06 -0.06 -1.56 -0.06 -1.06 -2.56 -1.37 -2.18 -0.68 1.75 -0.68 1.06 1.75 2.56 1.06 1.06 -1.37 0.25 -2.18 -0.5969 -0.37 0.4769 -2.56 -3.18 -2.56 2.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 14 15 15 16 17 17 20 22 24 24 28 29 30 31 12 13 16 14 18 19 20 18 19 22 23 23 28 29 30 31 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 742 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B39000000000000000000000000000000000000003060C0000000000000015000001F00180800000C0CC1980E32CE82E20600A80235F358009208002522001A880126ECD80D27B6C4B59B84716A65FC11CAF987DEC8B08EA0000140001840004000028000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazono]methyl]-2,3-dimethoxy-benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(E)-[[[3-[[(4-fluorophenyl)-oxomethyl]amino]phenyl]-oxomethyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(<I>E</I>)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(E)-[[3-[(4-fluorophenyl)carbonylamino]phenyl]carbonylhydrazinylidene]methyl]-2,3-dimethoxy-benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazono]methyl]-2,3-dimethoxy-benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H20FN3O6/c1-33-19-11-8-16(20(24(31)32)21(19)34-2)13-26-28-23(30)15-4-3-5-18(12-15)27-22(29)14-6-9-17(25)10-7-14/h3-13H,1-2H3,(H,27,29)(H,28,30)(H,31,32)/b26-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AIZWDKPECDMNDR-LGJNPRDNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.13361353 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H20FN3O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=C(C=C1)/C=N/NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 126 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.13361353 34 0 0 0 1 1 0 0 1 -1