60378710 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 9 8 8 8 7 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 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 21 23 23 23 24 24 24 22 16 23 20 24 8 6 8 9 7 25 26 10 11 13 27 28 29 18 30 19 31 14 15 17 14 32 33 16 34 20 21 35 22 36 22 37 21 38 39 40 41 42 43 44 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 13 8 32 14 33 12 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 9.7942 2.866 4.5981 4.5981 6.3301 6.3301 7.1962 5.4641 7.1962 8.0622 7.1962 4.5981 5.4641 4.5981 3.732 3.732 5.4641 8.9282 8.0622 4.5981 5.4641 8.9282 2 5.4641 6.1181 5.7196 6.8862 7.7331 7.5062 8.0622 6.6592 6.001 4.0611 3.1951 6.001 9.4651 8.0622 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 4.75 -3.25 -4.25 1.75 1.75 2.75 3.25 1.25 1.25 2.75 4.25 -1.25 0.25 -0.25 -1.75 -2.75 -1.75 3.25 4.75 -3.25 -2.75 4.25 -2.75 -4.75 3.3326 2.6423 0.7131 0.94 1.7869 2.13 4.56 -0.06 0.06 -1.44 -1.44 2.94 5.37 -3.06 -2.2131 -2.44 -3.2869 -5.2869 -5.06 -4.2131 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 11 12 12 15 16 17 18 19 20 10 11 18 19 15 17 16 20 21 22 22 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 421 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3100000000000000000000000000000000000000306000000000000000014000001F00000000000C04C1980E3206830004008802215210008208002020000888000E8CC80D262284B11B84302A64C6118AA98790C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-3-(3,4-dimethoxyphenyl)-<I>N</I>-[(4-fluorophenyl)methyl]-<I>N</I>-methylprop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,4-dimethoxyphenyl)-N-(4-fluorobenzyl)-N-methyl-acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20FNO3/c1-21(13-15-4-8-16(20)9-5-15)19(22)11-7-14-6-10-17(23-2)18(12-14)24-3/h4-12H,13H2,1-3H3/b11-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LYQZIWVSSOLZEV-YRNVUSSQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.14272166 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20FNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CC=C(C=C1)F)C(=O)C=CC2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CC=C(C=C1)F)C(=O)/C=C/C2=CC(=C(C=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.14272166 24 0 0 0 1 1 0 0 1 -1