56642907 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 17 17 8 8 8 7 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 2 3 3 4 5 6 6 6 7 7 7 8 9 10 10 11 11 11 12 12 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 15 16 11 13 9 13 8 19 30 8 9 13 14 10 15 16 12 28 29 17 18 20 31 22 23 25 32 26 33 21 34 21 35 38 24 36 24 37 39 27 40 27 41 42 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 7 9 13 8 14 6 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 2.1963 5.6604 5.5972 3.0623 5.2553 3.9696 4.2704 3.6276 3.9284 3.9284 6.582 6.924 5.2552 2.6428 3.0623 4.7944 7.9088 6.2812 3.3268 2 2.342 3.0623 4.7944 3.9284 8.2509 6.6233 7.6081 6.582 7.1926 4.5802 2.4307 8.3074 5.6707 3.5389 1.3894 2.5254 5.3313 1.9435 3.9284 8.8614 6.2247 7.8201 -2.0229 -2.0229 1.0301 -0.5229 -0.9095 1.6226 -0.0832 0.6829 -1.0229 -2.0229 1.2038 2.1435 0.0905 0.5092 -2.5229 -2.5229 2.3171 2.9095 2.3886 1.2752 2.215 -3.5229 -3.5229 -4.0229 3.2568 3.8492 4.0229 0.5838 1.0961 1.7302 -0.0734 1.8422 2.8019 2.9712 1.1676 -3.8329 -3.8329 2.6899 -4.6429 3.3645 4.3242 4.6055 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 12 15 16 17 18 22 23 25 26 15 16 17 18 22 23 25 26 24 24 27 27 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 640 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 1 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 00000371C07A3000060000000000000000000000000000000000306080000000000000014000001E02100000000C0EE19826300882C004008802A4D64800820000240700088881080AC808263689371882310024F00108AD4788C8A08E00000000008100000000000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 benzyl (2Z)-3-(2,6-dichlorophenyl)-3-oxo-2-(1H-pyridin-2-ylidene)propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-3-(2,6-dichlorophenyl)-3-oxo-2-(1H-pyridin-2-ylidene)propanoic acid (phenylmethyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 benzyl (2<I>Z</I>)-3-(2,6-dichlorophenyl)-3-oxo-2-(1<I>H</I>-pyridin-2-ylidene)propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 benzyl (2Z)-3-(2,6-dichlorophenyl)-3-oxo-2-(1H-pyridin-2-ylidene)propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (phenylmethyl) (2Z)-3-[2,6-bis(chloranyl)phenyl]-3-oxidanylidene-2-(1H-pyridin-2-ylidene)propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-3-(2,6-dichlorophenyl)-3-keto-2-(1H-pyridin-2-ylidene)propionic acid benzyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H15Cl2NO3/c22-15-9-6-10-16(23)18(15)20(25)19(17-11-4-5-12-24-17)21(26)27-13-14-7-2-1-3-8-14/h1-12,24H,13H2/b19-17- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NZLJFCSOKLCNRS-ZPHPHTNESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.0428987 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H15Cl2NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)COC(=O)C(=C2C=CC=CN2)C(=O)C3=C(C=CC=C3Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)COC(=O)/C(=C\2/C=CC=CN2)/C(=O)C3=C(C=CC=C3Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.0428987 27 0 0 0 1 1 0 0 1 -1