56642930 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 35 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 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 30 31 31 32 20 15 16 13 15 6 11 33 8 9 10 11 12 13 15 12 34 17 18 35 36 14 20 21 19 37 38 22 39 23 40 24 25 27 28 41 26 42 26 43 30 44 31 45 46 29 47 29 48 49 32 50 32 51 52 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 6 5 9 8 15 13 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 2.866 6.3301 4.5981 4.5981 7.1962 6.3301 8.0622 5.4641 6.3301 8.9282 8.0622 7.1962 4.5981 3.732 5.4641 6.3301 9.7942 8.9282 7.1962 2.866 3.732 10.6603 9.7942 7.1962 8.0622 10.6603 2 2.866 2 8.0622 8.9282 8.9282 7.1962 5.7932 8.5991 7.1962 5.7196 6.1181 9.7942 8.3913 4.269 11.1972 9.7942 6.6592 8.0622 11.1972 1.4631 2.866 1.4631 8.0622 9.4651 9.4651 2 -1 2 -1 0.5 1 2 0.5 2 2.5 1 2.5 1 0.5 -0.5 -2 2 3.5 -2.5 1 -0.5 2.5 4 -3.5 -2 3.5 0.5 -1 -0.5 -4 -2.5 -3.5 -0.12 2.31 0.69 3.12 -1.8923 -2.5826 1.38 3.81 -0.81 2.19 4.62 -3.81 -1.38 3.81 0.81 -1.62 -0.81 -4.62 -2.19 -3.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 14 14 17 18 19 19 20 21 22 23 24 25 27 28 30 31 17 18 20 21 22 23 24 25 27 28 26 26 30 31 29 29 32 32 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 772 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A30000010000000000000000000000000000000003060C1000000000000015000001E0050000001AC0CE19806300882C004008802A4D648008200002400040888810808E808263688351882310024F00108ABD788C8A08E00000000000080000000000000010000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 benzyl (2Z)-3-(2-bromophenyl)-3-oxo-2-(5-phenyl-1H-pyridin-2-ylidene)propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-3-(2-bromophenyl)-3-oxo-2-(5-phenyl-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-bromophenyl)-3-oxo-2-(5-phenyl-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-bromophenyl)-3-oxo-2-(5-phenyl-1H-pyridin-2-ylidene)propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (phenylmethyl) (2Z)-3-(2-bromophenyl)-3-oxidanylidene-2-(5-phenyl-1H-pyridin-2-ylidene)propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2Z)-3-(2-bromophenyl)-3-keto-2-(5-phenyl-1H-pyridin-2-ylidene)propionic acid benzyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H20BrNO3/c28-23-14-8-7-13-22(23)26(30)25(27(31)32-18-19-9-3-1-4-10-19)24-16-15-21(17-29-24)20-11-5-2-6-12-20/h1-17,29H,18H2/b25-24- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YCPOMUDMUCCMPF-IZHYLOQSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.06266 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H20BrNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 486.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)COC(=O)C(=C2C=CC(=CN2)C3=CC=CC=C3)C(=O)C4=CC=CC=C4Br 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)C3=CC=CC=C3)/C(=O)C4=CC=CC=C4Br 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 2021.05.07 485.06266 32 0 0 0 1 1 0 0 1 -1