40436052 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 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 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 12 12 13 13 14 14 15 16 17 17 17 18 19 20 20 21 22 22 22 23 23 23 8 17 18 23 11 19 6 11 30 16 33 8 10 11 12 14 16 19 13 24 15 25 15 27 18 26 28 29 22 31 32 20 21 21 34 35 36 37 38 39 40 41 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 9 14 19 16 6 29 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 38 39 40 41 3.732 5.4641 6.3301 2 4.5981 4.5981 5.4641 4.5981 3.732 6.3301 5.4641 4.5981 6.3301 4.5981 5.4641 3.732 2.866 4.5981 2.866 3.732 2.866 2 5.4641 6.8671 4.0611 5.135 6.8671 5.4641 3.1951 4.0611 3.2646 2.4675 5.135 3.732 2.3291 1.69 1.4631 2.31 4.8441 5.4641 6.0841 2.5 -3.5 1 -1.5 1 0 2.5 3 -1.5 3 1.5 4 4 -2 4.5 -0.5 3 -3 -2 -3.5 -3 2.5 -4.5 2.69 4.31 -1.69 4.31 5.12 -0.19 1.31 3.475 3.475 -0.31 -4.12 -3.31 3.0369 2.19 1.9631 -4.5 -5.12 -4.5 8 8 8 1 8 8 8 7 7 8 9 10 12 13 8 10 12 16 13 15 15 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 537 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800000000000000000000000000000000000000304000000000000000010000001E00180000000C04E198063206806204008802A15650008208002420021AA881060CC80C263684B51B823960E6E01108A9C798C8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N'-[(3-methoxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N'-[(3-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]benzohydrazide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-<I>N</I>&apos;-[(3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N'-[(3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N'-[(3-methoxy-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N'-[(6-keto-3-methoxy-cyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H18N2O4/c1-3-23-16-7-5-4-6-14(16)17(21)19-18-11-12-10-13(22-2)8-9-15(12)20/h4-11,18H,3H2,1-2H3,(H,19,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LPIPIKBKWBJMDR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.12665706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H18N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC=C1C(=O)NNC=C2C=C(C=CC2=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC=C1C(=O)NNC=C2C=C(C=CC2=O)OC 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 2021.05.07 314.12665706 23 0 0 0 1 0 1 0 1 -1