2185539 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 8 8 8 7 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 5 -1 8 1 1 1 2 3 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 12 14 14 14 15 15 16 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 27 27 27 16 23 13 17 27 17 8 8 9 12 13 26 10 14 11 17 13 15 16 28 29 30 31 32 18 33 19 20 21 22 34 24 35 25 36 23 37 38 26 39 26 40 41 42 43 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 11 10 13 15 33 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 6.588 4.8535 3.3014 2.1424 2 3.732 5.3147 2.866 4.8147 3.8366 3.732 6.3092 4.6456 5.2215 2.866 6.897 3.0934 2.866 7.897 2 3.732 8.206 7.397 2 3.732 2.866 2.5582 6.1384 6.8665 5.7879 5.4736 4.6551 2.3291 8.2615 1.4631 4.269 8.7957 7.397 1.4631 4.269 2.9731 2.0974 2.1433 2.8365 -0.5404 3.4863 2.1992 -4.1555 -4.1555 1.1809 -3.6555 2.047 1.8391 0.8445 1.0764 0.4378 2.9605 0.3445 1.8854 2.5082 -0.6555 1.8854 -1.1555 -1.1555 2.8365 3.4243 -2.1555 -2.1555 -2.6555 4.1555 0.4804 0.8046 2.7083 3.5269 3.2127 0.6545 1.3838 -0.8455 -0.8455 3.0281 4.0443 -2.4655 -2.4655 4.6162 4.5703 3.6947 8 8 8 8 8 8 8 8 8 8 8 1 1 16 18 18 19 20 21 22 24 25 16 23 19 20 21 22 24 25 23 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 685 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380000000000000000000000000000012200000030000000000000000001C000001E00040000000C0CE1980632CC831044408902ADD2DB008208002422002888018E6CCA0E263284B5BB873928E4C61198E9C7BF91020E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (4Z)-1-(2-furylmethyl)-2-methyl-4-[(4-nitrophenyl)methylene]-5-oxo-pyrrole-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-1-(2-furanylmethyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-3-pyrrolecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (4<I>Z</I>)-1-(furan-2-ylmethyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxidanylidene-pyrrole-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-1-(2-furfuryl)-5-keto-2-methyl-4-(4-nitrobenzylidene)-2-pyrroline-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H16N2O6/c1-12-17(19(23)26-2)16(10-13-5-7-14(8-6-13)21(24)25)18(22)20(12)11-15-4-3-9-27-15/h3-10H,11H2,1-2H3/b16-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OKPRCZZOBQAZOL-YBEGLDIGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.10083623 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H16N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N1CC3=CC=CO3)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)N1CC3=CC=CO3)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.10083623 27 0 0 0 1 1 0 0 1 -1