54788908 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 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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 17 17 18 19 19 20 21 21 22 23 25 25 25 24 8 9 22 25 14 23 7 14 38 20 41 11 26 27 10 12 13 14 15 28 29 17 30 18 31 32 33 34 19 20 21 18 35 36 22 37 39 24 40 23 24 42 43 44 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 16 19 21 20 7 39 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 6.3301 4.5981 2.866 2 4.5981 3.732 3.732 5.4641 3.732 2.866 6.3301 3.732 2 2.866 7.1962 4.5981 2.866 2 3.732 4.5981 5.4641 3.732 4.5981 5.4641 2 5.8626 5.0656 5.9316 6.7287 4.269 1.4631 7.5062 7.7331 6.8862 2.866 1.4631 3.1951 4.269 5.135 6.001 3.1951 2.31 1.4631 1.69 -3.5 2.5 -3.5 1 -4.5 1 0 3 3 2.5 2.5 4 3 1.5 3 -1.5 4.5 4 -2 -0.5 -2 -3 -3.5 -3 -3 3.475 3.475 2.025 2.025 4.31 2.69 2.4631 3.31 3.5369 5.12 4.31 -1.69 1.31 -0.19 -1.69 -0.31 -2.4631 -2.69 -3.5369 8 8 8 8 8 8 9 9 10 12 13 17 10 12 13 17 18 18 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 598 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 N'-[(E)-(3-bromo-5-methoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-propoxy-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-propoxybenzohydrazide 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-propoxybenzohydrazide 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-propoxybenzohydrazide 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-propoxy-benzohydrazide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(E)-(3-bromo-4-keto-5-methoxy-cyclohexa-2,5-dien-1-ylidene)methyl]-2-propoxy-benzohydrazide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H19BrN2O4/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/h4-7,9-11,20H,3,8H2,1-2H3,(H,21,23)/b12-11- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FSUPZTJCLQOKSD-QXMHVHEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.05282 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H19BrN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC1=CC=CC=C1C(=O)NNC=C2C=C(C(=O)C(=C2)Br)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC1=CC=CC=C1C(=O)NN/C=C/2\C=C(C(=O)C(=C2)Br)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 2021.05.07 406.05282 25 0 0 0 1 1 0 0 1 -1