25161443 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 9 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 6 6 6 1 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 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 27 29 29 29 30 30 30 28 8 10 20 29 15 26 7 15 41 22 43 9 12 13 15 11 31 32 16 17 18 33 19 34 21 22 23 24 35 25 36 19 37 39 21 26 38 40 27 42 28 44 28 45 27 46 30 47 48 49 50 51 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 14 21 23 22 40 7 2 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 13.2583 8.9282 3.732 8.0622 5.4641 6.3301 6.3301 8.0622 7.1962 9.7942 10.6603 8.0622 6.3301 5.4641 7.1962 11.5263 10.6603 7.1962 6.3301 4.5981 4.5981 5.4641 6.3301 12.3923 11.5263 5.4641 6.3301 12.3923 2.866 2 10.1928 9.3957 8.5991 5.7932 11.5263 10.1233 7.1962 4.0611 5.7932 4.9272 5.7932 6.8671 6.8671 12.9292 11.5263 6.8671 3.2646 2.4675 1.69 1.4631 2.31 1 2.5 -3.5 1 -4.5 1 0 3 2.5 3 2.5 4 3 -1.5 1.5 3 1.5 4.5 4 -3 -2 -0.5 -2 2.5 1 -3.5 -3 1.5 -3 -3.5 3.475 3.475 4.31 2.69 3.62 1.19 5.12 -1.69 4.31 -0.19 1.31 -1.69 -0.31 2.81 0.38 -3.31 -2.525 -2.525 -2.9631 -3.81 -4.0369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 11 11 12 13 16 17 18 24 25 9 12 13 16 17 18 19 24 25 19 28 28 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 695 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3900000000000000000000000000000000000000306080000000000000014000001F00180000000C04E1980E3206806204008802A15650028208002420021AA881460CC80C263684B51F823960E6E01108A98798C8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(E)-(3-ethoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[(4-fluorophenyl)methoxy]benzohydrazide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(E)-(3-ethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-[(4-fluorophenyl)methoxy]benzohydrazide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>&apos;-[(<I>E</I>)-(3-ethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-[(4-fluorophenyl)methoxy]benzohydrazide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(E)-(3-ethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-[(4-fluorophenyl)methoxy]benzohydrazide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(E)-(3-ethoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[(4-fluorophenyl)methoxy]benzohydrazide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(E)-(3-ethoxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-(4-fluorobenzyl)oxy-benzohydrazide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H21FN2O4/c1-2-29-22-13-17(9-12-20(22)27)14-25-26-23(28)19-5-3-4-6-21(19)30-15-16-7-10-18(24)11-8-16/h3-14,25H,2,15H2,1H3,(H,26,28)/b17-14+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JDVDNGUAPCLIOC-SAPNQHFASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.14853532 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H21FN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC(=CNNC(=O)C2=CC=CC=C2OCC3=CC=C(C=C3)F)C=CC1=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=C/C(=C/NNC(=O)C2=CC=CC=C2OCC3=CC=C(C=C3)F)/C=CC1=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.14853532 30 0 0 0 1 1 0 0 1 -1