46496279 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 17 8 8 8 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 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 6 7 8 8 9 9 9 10 11 11 12 12 13 13 13 14 17 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 29 18 20 29 15 16 8 15 31 7 16 40 25 10 11 10 12 16 30 14 32 14 33 15 18 19 34 20 21 25 22 23 35 24 27 36 26 37 26 38 28 39 41 42 28 43 44 45 46 47 1 1 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 7 -1 6 25 17 41 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 45 46 47 9.7942 4.5981 8.9282 4.5981 7.1962 5.4641 4.5981 7.1962 6.3301 6.3301 8.0622 7.1962 8.0622 8.0622 8.0622 5.4641 3.732 8.9282 7.1962 3.732 2.866 8.9282 7.1962 2.866 4.5981 8.0622 2 2 4.5981 5.7932 6.6592 8.5991 7.1962 8.5991 6.6592 2.866 9.4651 6.6592 2.866 6.001 5.135 8.0622 1.4631 1.4631 3.9781 4.5981 5.2181 4 -5 2.5 0 2.5 -1.5 -2 1.5 -0 1 1 -0.5 4 -0 3 -0.5 -3.5 4.5 4.5 -4.5 -3 5.5 5.5 -5 -3 6 -3.5 -4.5 -6 1.31 2.81 1.31 -1.12 -0.31 4.19 -2.38 5.81 5.81 -5.62 -1.81 -3.31 6.62 -3.19 -4.81 -6 -6.62 -6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 12 13 13 17 17 18 19 20 21 22 23 24 27 10 11 10 12 14 14 18 19 20 21 22 23 24 27 26 26 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 586 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371E07B30000400000000000000000000000000000000003060C0000000000000015000001E02180000000C0EC1982632C682E20400A802357350009208002527001A8801266ED80C26B2C5B79B84312864DC11C8ED879CC8208E00000040000900000000008000120000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-N-[3-[[(E)-(2-methoxyphenyl)methyleneamino]carbamoyl]phenyl]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-N-[3-[[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-oxomethyl]phenyl]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-<I>N</I>-[3-[[(<I>E</I>)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-N-[3-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloranyl-N-[3-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-N-[3-[[(E)-o-anisylideneamino]carbamoyl]phenyl]benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H18ClN3O3/c1-29-20-12-5-2-7-16(20)14-24-26-21(27)15-8-6-9-17(13-15)25-22(28)18-10-3-4-11-19(18)23/h2-14H,1H3,(H,25,28)(H,26,27)/b24-14+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DVHHQISQYSMZSV-ZVHZXABRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.1036691 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H18ClN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC=C1C=NNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=CC=C3Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC=C1/C=N/NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=CC=C3Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 79.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.1036691 29 0 0 0 1 1 0 0 1 -1