57392836 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 50 51 52 53 54 55 56 57 8 8 8 8 8 7 6 6 6 6 6 6 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 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 27 29 29 30 30 31 31 32 32 33 33 34 11 27 24 29 17 28 56 28 9 17 40 9 10 11 10 12 13 35 36 37 14 15 16 14 38 39 18 41 20 42 19 21 28 22 23 21 43 44 25 45 26 46 25 26 47 48 49 50 51 30 31 32 52 33 53 34 54 34 55 57 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 50 51 52 53 54 55 56 57 2.866 8.9282 4.5981 8.0622 6.3301 5.4641 4.5981 5.4641 4.5981 5.4641 3.732 6.3301 4.5981 3.732 6.3301 7.1962 5.4641 7.1962 6.3301 8.0622 8.0622 7.1962 6.3301 8.0622 8.0622 7.1962 2 7.1962 8.9282 9.7942 8.0622 9.7942 8.0622 8.9282 4.386 3.9875 6.001 4.5981 3.1951 6.001 5.7932 7.1962 8.5991 8.5991 7.1962 5.7932 8.5991 7.1962 1.69 1.4631 2.31 10.3312 7.5252 10.3312 7.5252 8.0622 8.9282 -0.94 3.56 2.06 -5.94 -5.94 0.56 -0.94 -2.44 0.06 -1.44 -1.44 -2.94 -2.94 -2.44 -3.94 -2.44 1.56 -4.44 2.06 -2.94 -3.94 1.56 3.06 3.06 2.06 3.56 -1.44 -5.44 4.56 5.06 5.06 6.06 6.06 6.56 0.6426 -0.0477 -1.13 -3.56 -2.75 0.25 -4.25 -1.82 -2.63 -4.25 0.94 3.37 1.75 4.18 -0.9031 -1.75 -1.9769 4.75 4.75 6.37 6.37 -6.56 7.18 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 11 12 12 13 15 16 18 19 19 20 22 23 24 24 29 29 30 31 32 33 10 11 10 13 14 15 16 14 18 20 21 22 23 21 25 26 25 26 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 655 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000000000000000000000000000000000000003060C1800000000000015400001E00100800000C04C19806320E82C00600880221D218008208002420000888810E0CC80C263284B51B867928E6C61188B98798DCF2CEA0000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-methoxy-3-[[[oxo-(4-phenoxyphenyl)methyl]amino]methyl]phenyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-methoxy-3-[[(4-phenoxyphenyl)carbonylamino]methyl]phenyl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[4-methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H23NO5/c1-33-26-15-12-21(20-6-5-7-22(16-20)28(31)32)17-23(26)18-29-27(30)19-10-13-25(14-11-19)34-24-8-3-2-4-9-24/h2-17H,18H2,1H3,(H,29,30)(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HEXFHENKHGBLSE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.15762283 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H23NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=CC(=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C2=CC(=CC=C2)C(=O)O)CNC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 84.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.15762283 34 0 0 0 0 0 0 0 1 -1