46498003 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 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 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 13 13 14 15 16 17 17 18 18 19 20 20 20 21 21 23 23 23 24 24 24 22 9 20 16 24 12 14 7 12 31 15 34 9 11 12 13 14 15 17 18 25 19 26 16 27 21 22 28 19 29 30 23 32 33 22 35 36 37 38 39 40 41 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 10 14 17 15 7 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 41 6.3301 4.5981 2.866 2 2.866 3.732 3.732 2.866 3.732 4.5981 2 2.866 3.732 3.732 4.5981 3.732 5.4641 2 2.866 5.4641 4.5981 5.4641 6.3301 2.866 1.4631 4.269 5.135 6.001 1.4631 2.866 4.269 5.8626 5.0656 3.1951 4.5981 6.0201 6.8671 6.6401 2.246 2.866 3.486 -3.5 2.5 -3.5 1 -1.5 1 -0 2.5 3 -1.5 3 1.5 4 -2 -0.5 -3 -2 4 4.5 3 -3.5 -3 2.5 -4.5 2.69 4.31 -0.19 -1.69 4.31 5.12 1.31 3.475 3.475 -0.31 -4.12 1.9631 2.19 3.0369 -4.5 -5.12 -4.5 8 8 8 8 8 8 8 8 9 11 13 18 9 11 13 18 19 19 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 583 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 00000371E07B3800001000000000000000000000000000000000304000000000000000010000001E00580000018C04E198063206806204008802A15650028208002420021AA881460CC80C263684B51F823960E6E01108A9C798C8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(Z)-(3-bromo-5-methoxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-ethoxy-benzohydrazide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(Z)-(3-bromo-5-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-ethoxybenzohydrazide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>&apos;-[(<I>Z</I>)-(3-bromo-5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-ethoxybenzohydrazide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(Z)-(3-bromo-5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-ethoxybenzohydrazide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(Z)-(3-bromanyl-5-methoxy-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-2-ethoxy-benzohydrazide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(Z)-(3-bromo-6-keto-5-methoxy-cyclohexa-2,4-dien-1-ylidene)methyl]-2-ethoxy-benzohydrazide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H17BrN2O4/c1-3-24-14-7-5-4-6-13(14)17(22)20-19-10-11-8-12(18)9-15(23-2)16(11)21/h4-10,19H,3H2,1-2H3,(H,20,22)/b11-10- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IODOIPGWTVDLBX-KHPPLWFESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.03717 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H17BrN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC=C1C(=O)NNC=C2C=C(C=C(C2=O)OC)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC=C1C(=O)NN/C=C\2/C=C(C=C(C2=O)OC)Br 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 2021.05.07 392.03717 24 0 0 0 1 1 0 0 1 -1