5243996 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 10 10 11 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 21 22 22 23 23 24 24 25 26 27 27 27 6 11 12 17 12 24 27 20 9 16 20 37 9 11 12 10 13 14 15 18 28 19 29 30 31 32 22 23 20 33 34 21 35 21 36 40 25 38 26 39 25 26 41 42 43 44 45 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 7.0468 4.5981 3.732 2.866 4.5981 6.5468 2.866 5.4641 5.5686 4.8255 6.3776 4.5981 5.0334 3.8744 6.5856 2.866 3.732 4.2902 3.1313 3.732 3.3392 2 3.732 2.866 2 3.732 2 5.623 3.7455 5.9791 6.7145 7.192 3.52 3.1215 4.4192 2.5416 2.3291 1.4631 4.269 2.8784 1.4631 4.269 1.69 1.4631 2.31 2.6809 0.8445 2.3445 -5.1555 -1.1555 3.547 -1.1555 2.3445 3.3391 4.0082 1.9378 1.8445 4.9863 3.6992 0.9596 -2.1555 0.3445 5.6555 4.3683 -0.6555 5.3464 -2.6555 -2.6555 -4.1555 -3.6555 -3.6555 -5.6555 5.1779 3.0927 0.8307 0.3532 1.0886 0.9271 0.2369 6.2619 4.1767 -0.8455 -2.3455 -2.3455 5.7613 -3.9655 -3.9655 -5.1185 -5.9655 -6.1924 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 8 8 10 10 13 14 16 16 18 19 22 23 24 24 6 11 9 9 11 13 14 18 19 22 23 21 21 25 26 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 501 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380000000000000000000000000000016000000030600000000000000001D000001E00140000000C0CA19E0232CE92D00400A903A5F25A02820800252200289821666CDA0E27BECCB19F8731E867F419D8E947B8C8E08E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-methoxyanilino)-2-oxo-ethyl] 5-methyl-3-phenyl-isoxazole-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-3-phenyl-4-isoxazolecarboxylic acid [2-(4-methoxyanilino)-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-methoxyanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-methoxyanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(4-methoxyphenyl)amino]-2-oxidanylidene-ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-3-phenyl-isoxazole-4-carboxylic acid [2-keto-2-(p-anisidino)ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18N2O5/c1-13-18(19(22-27-13)14-6-4-3-5-7-14)20(24)26-12-17(23)21-15-8-10-16(25-2)11-9-15/h3-11H,12H2,1-2H3,(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FANSIJGTNPAROL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.12157168 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18N2O5 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=C(C(=NO1)C2=CC=CC=C2)C(=O)OCC(=O)NC3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)OCC(=O)NC3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.12157168 27 0 0 0 0 0 0 0 1 -1