39042 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 17 8 8 8 8 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 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 19 20 20 21 21 22 22 23 23 24 24 25 7 11 18 43 18 19 10 19 40 12 13 18 9 10 26 27 14 15 28 29 16 17 30 31 32 33 34 35 16 36 17 37 38 39 20 21 22 23 41 24 42 25 44 25 45 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 2.866 4.5981 6.3301 7.1962 2 3.732 5.4641 4.5981 4.5981 3.732 4.5981 4.9641 5.9641 5.4641 3.732 5.4641 3.732 6.3301 2.866 2.866 3.732 2 3.732 2 2.866 4.8101 5.2087 3.52 3.1215 5.501 4.6541 4.4272 5.4272 6.2741 6.501 6.001 3.1951 6.001 3.1951 4.269 4.269 1.4631 6.8671 4.269 1.4631 -6.155 3.845 5.845 4.345 -1.655 -1.655 4.345 -0.155 0.845 -0.655 2.845 5.211 3.479 1.345 1.345 2.345 2.345 4.845 -2.155 -3.155 -3.655 -3.655 -4.655 -4.655 -5.155 -0.7376 -0.0473 -0.0724 -0.7627 5.521 5.748 4.901 3.169 2.942 3.789 1.035 1.035 2.655 2.655 -1.965 -3.345 -3.345 6.155 -4.965 -4.965 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 14 15 20 20 21 22 23 24 14 15 16 17 16 17 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 452 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E07A3800040000000000000000000000000000000000306000000000000000014000001E02100800000C46C19824320E82C00600880221D218028208002425000888814E0EC80D263285B71F867928E4D6118BA98798C8808E24000000000000004800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[[(4-chlorophenyl)-oxomethyl]amino]ethyl]phenoxy]-2-methylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[(4-chlorophenyl)carbonylamino]ethyl]phenoxy]-2-methyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IIBYAHWJQTYFKB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.1080858 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H20ClNO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.1080858 25 0 0 0 0 0 0 0 1 -1