6322708 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 52 53 54 8 8 8 8 8 8 8 7 7 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 3 3 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 17 17 17 18 18 19 20 20 20 21 21 21 22 24 24 25 25 26 27 27 28 28 29 30 31 31 33 33 13 17 16 29 53 23 30 54 32 34 9 16 41 22 43 11 23 49 26 50 13 14 16 15 18 35 19 36 23 37 38 19 39 40 22 24 25 26 27 28 42 29 44 31 45 46 30 47 33 48 32 34 32 51 34 52 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 20 24 25 22 9 42 1 1 21 27 28 26 46 11 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 52 53 54 4.5981 2 2.866 6.3301 12.3923 4.5981 12.3923 3.732 3.732 7.1962 8.0622 2.866 3.732 2 3.732 2.866 5.4641 2 2.866 4.5981 9.7942 4.5981 6.3301 3.732 5.4641 8.9282 10.6603 9.7942 3.732 11.5263 5.4641 4.5981 10.6603 11.5263 1.4631 4.269 5.8626 5.0656 1.4631 2.866 4.269 5.135 3.1951 3.1951 6.001 8.9282 10.6603 9.2573 7.1962 8.0622 6.001 10.6603 2.3291 12.3923 2.5 1 -3.5 1.5 3 -4.5 1 1 0 3 2.5 2.5 3 3 4 1.5 3 4 4.5 -1.5 2.5 -0.5 2.5 -2 -2 3 3 1.5 -3 2.5 -3 -3.5 1 1.5 2.69 4.31 3.475 3.475 4.31 5.12 1.31 -0.19 -0.31 -1.69 -1.69 3.62 3.62 1.19 3.62 1.88 -3.31 0.38 -3.19 3.62 8 8 8 8 8 8 12 12 13 14 15 18 13 14 15 18 19 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 00000371E07BB800000000000000000000000000000000000000304080000000000000010000001E00180800000C04E198063006806206008802A15650028208002420021AA881460CC80E263684B51F837960E6F01108A98798C8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(Z)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-[2-[(E)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-2-oxo-ethoxy]benzohydrazide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(Z)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-[2-[[(E)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]hydrazo]-2-oxoethoxy]benzohydrazide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>&apos;-[(<I>Z</I>)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-[2-[(<I>E</I>)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-2-oxoethoxy]benzohydrazide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-[2-[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-2-oxoethoxy]benzohydrazide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-oxidanylidene-2-[2-[(E)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]ethoxy]-N'-[(Z)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]benzohydrazide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[(Z)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-[N'-[(E)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-2-keto-ethoxy]benzohydrazide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H20N4O7/c28-17-7-5-14(9-19(17)30)11-24-26-22(32)13-34-21-4-2-1-3-16(21)23(33)27-25-12-15-6-8-18(29)20(31)10-15/h1-12,24-25,30-31H,13H2,(H,26,32)(H,27,33)/b14-11+,15-12- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HLEQAYWXBKEPOC-ADBGAXBCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.13319899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H20N4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C(=O)NNC=C2C=CC(=O)C(=C2)O)OCC(=O)NNC=C3C=CC(=O)C(=C3)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C(=O)NN/C=C\2/C=CC(=O)C(=C2)O)OCC(=O)NN/C=C/3\C=CC(=O)C(=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 166 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.13319899 34 0 0 0 2 2 0 0 1 -1