69115029 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 55 56 57 58 59 60 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 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 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 12 12 13 13 13 14 15 15 16 16 18 18 19 20 20 21 22 22 23 23 24 24 24 25 25 26 26 27 28 29 29 30 30 30 31 32 32 33 33 34 34 35 35 36 17 28 7 10 38 8 10 9 17 41 19 28 50 8 11 12 11 14 15 37 14 39 16 17 18 40 22 23 20 24 19 42 21 21 43 44 25 45 26 46 47 48 49 27 51 27 52 53 29 31 54 31 32 33 55 34 56 35 57 36 58 36 59 60 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 29 28 54 31 55 30 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 55 56 57 58 59 60 6.3301 2.866 10.7404 10.7404 7.1962 4.5981 9.7942 9.7942 8.0622 11.3241 8.9282 8.9282 5.4641 8.0622 12.3241 4.5981 6.3301 5.4641 4.5981 3.732 3.732 12.8241 12.8241 4.5981 13.8241 13.8241 14.3241 3.732 3.732 2.866 2.866 2 3.732 2 3.732 2.866 8.9282 10.9331 8.9282 7.5252 7.1962 6.001 3.1951 3.1951 12.5141 12.5141 3.9781 4.5981 5.2181 5.135 14.1341 14.1341 14.9441 4.269 2.3291 1.4631 4.269 1.4631 4.269 2.866 -4.25 -0.25 -2.9453 -4.5547 -2.75 -0.25 -3.25 -4.25 -3.25 -3.75 -2.75 -4.75 -2.75 -4.25 -3.75 -3.25 -3.25 -1.75 -1.25 -2.75 -1.75 -2.884 -4.616 -4.25 -2.884 -4.616 -3.75 0.25 1.25 2.75 1.75 3.25 3.25 4.25 4.25 4.75 -2.13 -2.356 -5.37 -4.56 -2.13 -1.44 -3.06 -1.44 -2.347 -5.153 -4.25 -4.87 -4.25 0.06 -2.347 -5.153 -3.75 1.56 1.44 2.94 2.94 4.56 4.56 5.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 7 7 8 9 9 12 13 13 15 15 16 18 19 20 22 23 25 26 30 30 32 33 34 35 7 10 8 10 8 11 12 11 14 14 16 18 22 23 20 19 21 21 25 26 27 27 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 773 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003060C180000000005801F400001E00100000000C08819F0033D0B6C99000A8032772740082802DA512A00999213074D88868B2C0DDD1942508689402C8C9A71C88808E88008040041000201001008008200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-(2-phenyl-3H-benzimidazol-5-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-5-[[(E)-1-oxo-3-phenylprop-2-enyl]amino]-N-(2-phenyl-3H-benzimidazol-5-yl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-<I>N</I>-(2-phenyl-3<I>H</I>-benzimidazol-5-yl)-5-[[(<I>E</I>)-3-phenylprop-2-enoyl]amino]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-(2-phenyl-3H-benzimidazol-5-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-N-(2-phenyl-3H-benzimidazol-5-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-5-[[(E)-3-phenylacryloyl]amino]-N-(2-phenyl-3H-benzimidazol-5-yl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H24N4O2/c1-20-12-14-23(31-28(35)17-13-21-8-4-2-5-9-21)18-25(20)30(36)32-24-15-16-26-27(19-24)34-29(33-26)22-10-6-3-7-11-22/h2-19H,1H3,(H,31,35)(H,32,36)(H,33,34)/b17-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WSFCCNPJPXLFLQ-GHRIWEEISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.18992602 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H24N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NC(=O)C=CC2=CC=CC=C2)C(=O)NC3=CC4=C(C=C3)N=C(N4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NC(=O)/C=C/C2=CC=CC=C2)C(=O)NC3=CC4=C(C=C3)N=C(N4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.18992602 36 0 0 0 1 1 0 0 1 -1