60618535 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 8 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 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 17 17 18 18 18 19 19 20 21 22 22 23 23 24 24 25 26 27 28 29 29 29 30 30 30 31 31 31 12 21 29 25 30 26 31 7 12 14 7 8 10 32 33 9 11 16 17 13 34 15 35 19 15 39 36 37 38 40 23 41 24 42 20 21 22 20 43 44 27 25 45 28 46 28 47 26 27 48 49 50 51 52 53 54 55 56 57 58 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 19 12 43 20 44 18 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 4.5981 2.866 6.3301 4.5981 6.3301 7.1962 6.3301 7.1962 6.3301 8.0622 8.0622 5.4641 8.9282 7.1962 8.9282 5.4641 6.3301 4.5981 5.4641 4.5981 3.732 5.4641 4.5981 5.4641 5.4641 4.5981 3.732 4.5981 2 7.1962 3.732 6.1181 5.7196 8.0622 8.0622 6.8862 7.7331 7.5062 9.4651 9.4651 5.4641 6.8671 6.001 4.0611 6.001 4.0611 5.4641 3.1951 4.0611 1.69 1.4631 2.31 7.5062 7.7331 6.8862 3.422 3.1951 4.042 1 -2 -4 -5 1 2.5 2 3.5 4 2 4 0.5 2.5 0.5 3.5 3.5 5 -2 -0.5 -1 -2.5 -2.5 4 5.5 -3.5 -4 -3.5 5 -2.5 -3.5 -5.5 2.5826 1.8923 1.38 4.62 -0.0369 0.19 1.0369 2.19 3.81 2.88 5.31 -0.81 -0.69 -2.19 3.69 6.12 -3.81 5.31 -1.9631 -2.81 -3.0369 -4.0369 -3.19 -2.9631 -4.9631 -5.81 -6.0369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 9 9 10 11 13 16 17 18 18 21 22 23 24 25 26 8 10 11 16 17 13 15 15 23 24 21 22 27 25 28 28 26 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 574 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38000000000000000000000000000000000000003060C0000000000000015000001E00000000000C04C198063206830004008802215210008208002020000888000E8CC80D272284B11B84302A65C6158AA987D0E0FC0EA1000108001840004200021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-methyl-N-[(2-phenylphenyl)methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-methyl-N-[(2-phenylphenyl)methyl]-3-(2,4,5-trimethoxyphenyl)-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-<I>N</I>-methyl-<I>N</I>-[(2-phenylphenyl)methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-methyl-N-[(2-phenylphenyl)methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-N-methyl-N-[(2-phenylphenyl)methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-asaryl-N-methyl-N-(2-phenylbenzyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H27NO4/c1-27(18-21-12-8-9-13-22(21)19-10-6-5-7-11-19)26(28)15-14-20-16-24(30-3)25(31-4)17-23(20)29-2/h5-17H,18H2,1-4H3/b15-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GHPHJBNMJFTQDF-CCEZHUSRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.19400834 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H27NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CC=CC=C1C2=CC=CC=C2)C(=O)C=CC3=CC(=C(C=C3OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CC=CC=C1C2=CC=CC=C2)C(=O)/C=C/C3=CC(=C(C=C3OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 48 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.19400834 31 0 0 0 1 1 0 0 1 -1