49790197 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 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 15 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 28 28 30 30 30 31 31 31 27 29 9 14 16 24 30 25 31 16 17 38 9 10 13 11 12 14 15 16 20 21 18 32 33 18 34 19 35 36 37 22 23 27 39 28 40 24 41 26 42 25 26 43 29 29 44 45 46 47 48 49 50 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 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 11.5867 10.251 9.0084 8.0622 2.866 2.866 6.3301 8.0622 8.0622 9.0084 7.1962 9.3191 7.1962 9.592 6.3301 7.1962 6.3301 6.3301 5.4641 10.2976 8.6512 4.5981 5.4641 3.732 3.732 4.5981 10.6082 8.9619 9.9404 2 2.866 7.1962 10.212 5.7932 6.5422 6.9407 5.7932 5.7932 10.7116 8.0445 4.5981 6.001 4.5981 8.5478 1.69 1.4631 2.31 2.246 2.866 3.486 4.0648 5.5534 0.1419 -1.5534 -2.5534 -4.5534 -1.5534 1.4466 0.4466 1.7513 -0.0534 2.7018 1.9466 0.9466 0.4466 -1.0534 -2.5534 1.4466 -3.0534 2.9081 3.4462 -2.5534 -4.0534 -3.0534 -4.0534 -4.5534 3.8586 4.3967 4.6029 -3.0534 -5.5534 2.5666 0.9466 0.1366 -3.136 -2.4457 1.7566 -1.2434 2.4466 3.3183 -1.9334 -4.3634 -5.1734 4.8581 -2.5165 -3.3634 -3.5903 -5.5534 -6.1734 -5.5534 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 8 9 10 11 12 12 13 15 19 19 20 21 22 23 24 25 27 28 9 14 9 10 13 11 14 15 20 21 18 18 22 23 27 28 24 26 25 26 29 29 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 608 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07A39800000000000000000000000000001200000003060C000000000004801F400001F00100000000C04E1980E3206C2C004408802A95290008208002420000888810E8CC80D263E8CB51B86396AE6E6118AA987B8D8F28EA0000300000840004000060000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-difluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]benzofuran-7-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-difluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-7-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-difluorophenyl)-<I>N</I>-[(3,4-dimethoxyphenyl)methyl]-1-benzofuran-7-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-difluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-benzofuran-7-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3,4-bis(fluoranyl)phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-1-benzofuran-7-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-difluorophenyl)-N-veratryl-benzofuran-7-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H19F2NO4/c1-29-21-9-6-14(10-22(21)30-2)12-27-24(28)17-5-3-4-16-18(13-31-23(16)17)15-7-8-19(25)20(26)11-15/h3-11,13H,12H2,1-2H3,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NQCGVHYXVKOEFX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.12821441 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H19F2NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CNC(=O)C2=CC=CC3=C2OC=C3C4=CC(=C(C=C4)F)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CNC(=O)C2=CC=CC3=C2OC=C3C4=CC(=C(C=C4)F)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.12821441 31 0 0 0 0 0 0 0 1 -1