54788888 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 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 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 14 15 16 17 17 18 18 19 20 22 22 22 23 23 24 24 24 25 25 21 9 22 16 24 12 20 7 12 32 15 34 9 11 12 14 13 15 17 18 26 16 27 19 28 29 20 21 30 19 31 33 21 23 35 36 25 37 38 39 40 41 42 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 10 13 17 15 7 29 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 6.3301 4.5981 2.866 2 4.5981 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 4.5981 5.4641 5.4641 6.3301 2 7.1962 1.4631 3.1951 4.269 5.135 6.001 1.4631 4.269 2.866 3.1951 5.8626 5.0656 6.3301 2.31 1.4631 1.69 7.7331 7.1962 -3.5 2.5 -3.5 1 -4.5 1 0 2.5 3 -1.5 3 1.5 -2 4 -0.5 -3 -2 4 4.5 -3.5 -3 3 2.5 -3 3 2.69 -1.69 4.31 -0.19 -1.69 4.31 1.31 5.12 -0.31 3.475 3.475 1.88 -2.4631 -2.69 -3.5369 2.69 3.62 8 8 8 8 8 8 8 8 9 11 14 18 9 11 14 18 19 19 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 625 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800001000000000000000000000000000000000304000000000000000010000001E00580000018C04E198063206806204008802A15650028208002420021AA881460CE82C263684B51F823960E6E01108A98798C8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-allyloxy-N'-[(E)-(3-bromo-5-methoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]benzohydrazide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(E)-(3-bromo-5-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-prop-2-enoxybenzohydrazide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>&apos;-[(<I>E</I>)-(3-bromo-5-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-prop-2-enoxybenzohydrazide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(E)-(3-bromo-5-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-prop-2-enoxybenzohydrazide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(E)-(3-bromanyl-5-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]-2-prop-2-enoxy-benzohydrazide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-allyloxy-N'-[(E)-(3-bromo-4-keto-5-methoxy-cyclohexa-2,5-dien-1-ylidene)methyl]benzohydrazide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H17BrN2O4/c1-3-8-25-15-7-5-4-6-13(15)18(23)21-20-11-12-9-14(19)17(22)16(10-12)24-2/h3-7,9-11,20H,1,8H2,2H3,(H,21,23)/b12-11- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SITJECNBJFQWGW-QXMHVHEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.03717 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H17BrN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=CNNC(=O)C2=CC=CC=C2OCC=C)C=C(C1=O)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C/C(=C\NNC(=O)C2=CC=CC=C2OCC=C)/C=C(C1=O)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 2021.05.07 404.03717 25 0 0 0 1 1 0 0 1 -1