69781448 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 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 6 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 6 6 7 7 8 9 9 10 10 11 11 12 12 12 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 24 25 27 27 27 28 28 28 23 27 13 26 28 26 7 9 29 8 13 30 8 10 11 16 17 14 31 15 32 13 18 19 15 33 34 21 35 22 36 24 37 25 38 24 25 26 23 39 23 40 41 42 43 44 45 46 47 48 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 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 2.866 9.7942 9.7942 8.0622 6.3301 8.0622 7.1962 8.0622 5.4641 7.1962 8.9282 8.9282 8.9282 8.0622 8.9282 4.5981 5.4641 9.7942 8.0622 8.9282 3.732 4.5981 3.732 9.7942 8.0622 8.9282 2 9.7942 6.3301 7.5252 6.6592 9.4651 8.0622 9.4651 4.5981 6.001 10.3312 7.5252 3.1951 4.5981 10.3312 7.5252 2.31 1.4631 1.69 10.4142 9.7942 9.1742 -4.5 -1.5 3.5 3.5 -2.5 -1.5 -3 -2.5 -3 -4 -3 0 -1 -4.5 -4 -2.5 -4 0.5 0.5 2 -3 -4.5 -4 1.5 1.5 3 -4 4.5 -1.88 -1.19 -4.31 -2.69 -5.12 -4.31 -1.88 -4.31 0.19 0.19 -2.69 -5.12 1.81 1.81 -3.4631 -3.69 -4.5369 4.5 5.12 4.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 10 11 12 12 14 16 17 18 19 20 20 21 22 8 10 11 16 17 14 15 18 19 15 21 22 24 25 24 25 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 511 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 2 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 00000371E07B38000000000000000000000000000000000000003060C0000000000000015000001E00100000000C0C81980232CE82C00400880225D25800820800252200088801067CC80C6672C4B59B94312864D411C8E987B8C8308E40400000000000208080000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[[2-(4-methoxyanilino)phenyl]carbamoyl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-(4-methoxyanilino)anilino]-oxomethyl]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[[2-(4-methoxyanilino)phenyl]carbamoyl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[[2-(4-methoxyanilino)phenyl]carbamoyl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[[2-[(4-methoxyphenyl)amino]phenyl]carbamoyl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-(p-anisidino)phenyl]carbamoyl]benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H20N2O4/c1-27-18-13-11-17(12-14-18)23-19-5-3-4-6-20(19)24-21(25)15-7-9-16(10-8-15)22(26)28-2/h3-14,23H,1-2H3,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XWNHJFASCXXDEN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.14230712 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H20N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.14230712 28 0 0 0 0 0 0 0 1 -1