57470777 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 8 8 8 7 7 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 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 12 14 14 15 16 16 17 17 18 18 19 20 21 21 22 22 22 24 24 25 11 25 13 23 7 13 28 23 42 43 7 8 10 26 27 11 14 13 15 17 18 29 21 15 16 22 20 30 31 19 23 19 32 20 33 34 35 24 36 37 38 39 25 40 41 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 4.4936 2.866 2.866 4.5981 4.5981 5.4641 4.5981 5.4641 3.732 6.3301 4.5981 2.866 3.732 6.3301 2.866 3.732 4.5981 7.1962 4.5981 7.1962 3.6845 2 3.732 3.0154 3.5154 3.9875 4.386 5.135 6.3301 6.3301 2.3291 5.135 7.7331 5.135 7.7331 3.5556 2.31 1.4631 1.69 2.3988 3.2632 4.5981 5.135 -4.7033 -0.7088 4.2912 -0.7088 4.2912 -2.2088 -1.7088 -3.2088 0.7912 -1.7088 -3.7088 2.2912 -0.2088 -3.7088 1.2912 2.7912 1.2912 -2.2088 2.2912 -3.2088 -3.302 2.7912 3.7912 -4.0452 -4.9112 -1.6011 -2.2914 -0.3988 -1.0888 -4.3288 0.9812 0.9812 -1.8988 2.6012 -3.5188 -2.6956 3.3282 3.1012 2.2543 -3.9804 -5.4776 4.9112 3.9812 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 9 9 10 11 12 12 14 16 17 18 21 24 11 25 8 10 14 15 17 18 21 15 16 20 19 19 20 24 25 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 482 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000012000000030600000000000000001D000001E00100000000C04E19806320482C004408802A95290008208002420000888810E0CC80C263284B51B863928E4C61188A987BCC8F08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-[[2-(2-furyl)phenyl]methyl]-2-methyl-terephthalamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-[[2-(2-furanyl)phenyl]methyl]-2-methylbenzene-1,4-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-<I>N</I>-[[2-(furan-2-yl)phenyl]methyl]-2-methylbenzene-1,4-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-N-[[2-(furan-2-yl)phenyl]methyl]-2-methylbenzene-1,4-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-[[2-(furan-2-yl)phenyl]methyl]-2-methyl-benzene-1,4-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[2-(2-furyl)benzyl]-2-methyl-terephthalamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18N2O3/c1-13-11-14(8-9-16(13)19(21)23)20(24)22-12-15-5-2-3-6-17(15)18-7-4-10-25-18/h2-11H,12H2,1H3,(H2,21,23)(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XUNYXQWVIBDRBQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.13174244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)C(=O)NCC2=CC=CC=C2C3=CC=CO3)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)C(=O)NCC2=CC=CC=C2C3=CC=CO3)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.13174244 25 0 0 0 0 0 0 0 1 -1