70577505 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 8 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 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 21 21 21 22 22 23 23 25 26 26 27 27 28 29 29 29 7 11 12 13 17 53 24 57 24 25 14 16 30 9 12 17 15 31 32 11 13 33 34 35 36 19 37 38 22 23 21 39 40 24 41 42 18 20 25 20 43 44 45 46 47 26 48 27 49 29 28 50 28 51 52 54 55 56 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 7 1 14 16 30 3 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 9.7942 6.3301 2.866 11.5263 12.3923 2 10.6603 4.5981 4.5981 8.0622 8.9282 5.4641 7.1962 11.5263 5.4641 10.6603 3.732 3.732 5.4641 4.5981 5.4641 11.5263 12.3923 11.5263 2.866 12.3923 13.2583 13.2583 2.866 10.6603 4.386 3.9875 8.4607 7.6636 8.5297 9.3267 6.7976 7.5947 5.6762 6.0747 10.0497 10.4482 6.001 4.5981 6.0841 5.4641 4.8441 10.9893 12.3923 12.3923 13.7953 13.7953 2.866 2.246 2.866 3.486 12.0632 0.405 0.405 0.405 -2.595 -1.095 -1.095 -0.095 0.405 1.405 0.405 -0.095 -0.095 -0.095 0.405 1.905 -1.095 -0.095 -1.095 -1.095 -1.595 2.905 1.405 -0.095 -1.595 -1.595 1.905 0.405 1.405 -2.595 0.525 1.9876 1.2973 0.8799 0.8799 -0.5699 -0.5699 -0.5699 -0.5699 1.3224 2.0127 -0.9873 -1.6776 -1.405 -2.215 2.905 3.525 2.905 1.715 -0.715 2.525 0.095 1.715 1.025 -2.595 -3.215 -2.595 -2.905 3 8 8 8 8 8 8 8 8 8 8 8 8 7 8 8 12 14 14 17 18 19 22 23 26 27 16 12 17 19 22 23 18 20 20 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 502 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E800006008802A0D208000208002420000888010608C80C273686351A827960A5E01508B98788ECECCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)propoxy]-3-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-phenylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-phenylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-phenylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)propoxy]-3-phenyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)propoxy]-3-phenyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H28O6/c1-3-8-19-20(12-11-18(16(2)24)23(19)27)28-13-7-14-29-21(15-22(25)26)17-9-5-4-6-10-17/h4-6,9-12,21,27H,3,7-8,13-15H2,1-2H3,(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PRCIZDSHCBISGD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.18858861 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H28O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC(CC(=O)O)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC(CC(=O)O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.18858861 29 1 0 1 0 0 0 0 1 -1