2998213 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 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 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 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 22 22 22 24 25 26 26 26 27 27 27 17 23 13 6 24 23 7 8 11 25 9 12 10 14 10 13 28 15 16 29 30 31 17 32 33 34 19 35 20 36 37 38 19 20 21 39 40 41 42 43 23 24 25 26 27 44 45 46 47 48 49 1 1 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 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 3.7688 2.9554 3.0878 5.1701 5.0377 2.2788 4.2286 5.8467 4.5377 5.5377 5.0377 3.2776 3.9499 6.7977 5.9037 4.1716 4.3566 5.0377 5.9037 4.1716 5.0377 3.5878 4.1756 3.8968 2.5878 4.8479 2 5.9021 3.086 2.6879 3.4692 6.6062 7.3874 6.9893 6.4406 3.6347 4.8706 4.7873 6.4406 3.6347 4.4177 5.0377 5.6577 5.0395 5.4375 4.6563 1.4984 1.6356 2.5016 2.4045 0.5774 5.6659 3.4226 -1.6659 5.0781 -1.0781 -1.0781 -0.1271 -0.1271 -2.6659 -1.3871 0.6819 -1.3871 -3.1659 -3.1659 1.5955 -4.6659 -4.1659 -4.1659 -5.6659 4.1271 3.318 5.0781 4.1271 5.3871 3.318 0.3745 -0.7975 -1.5787 -1.9768 -1.9768 -1.5787 -0.7975 -2.8559 -2.8559 1.2488 2.0415 -4.4759 -4.4759 -5.6659 -6.2859 -5.6659 4.7975 5.5787 5.9768 3.6825 2.8165 2.9536 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 7 8 9 11 11 15 16 18 18 22 22 6 24 7 8 25 9 10 10 15 16 19 20 19 20 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 546 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000162C0000030000000000000000001F000001E00040000000C0CA19E0232CC931C1400A903A4F24E02828020252220289821746CDA0827FEC8B59F8631C867E019C8E9C7BCD0030E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[2,5-dimethyl-1-(p-tolyl)pyrrol-3-yl]-2-oxo-ethyl] 3,5-dimethylisoxazole-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dimethyl-4-isoxazolecarboxylic acid [2-[2,5-dimethyl-1-(4-methylphenyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dimethylisoxazole-4-carboxylic acid [2-[2,5-dimethyl-1-(p-tolyl)pyrrol-3-yl]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H22N2O4/c1-12-6-8-17(9-7-12)23-13(2)10-18(15(23)4)19(24)11-26-21(25)20-14(3)22-27-16(20)5/h6-10H,11H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PUVOJPYPQYJTFT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.15795719 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H22N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)N2C(=CC(=C2C)C(=O)COC(=O)C3=C(ON=C3C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)N2C(=CC(=C2C)C(=O)COC(=O)C3=C(ON=C3C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.15795719 27 0 0 0 0 0 0 0 1 -1