69423539 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 58 59 60 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 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 11 11 12 12 13 13 13 14 14 15 16 16 16 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 25 26 27 27 28 28 29 29 30 30 31 31 32 7 13 11 19 17 51 18 20 17 26 8 9 10 11 33 34 12 35 36 14 37 17 38 15 39 16 40 41 15 42 43 18 44 45 46 47 48 49 50 21 22 24 52 25 53 24 25 26 54 55 27 28 29 30 56 31 57 32 58 32 59 60 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 1 8 9 10 3 1 11 2 8 17 38 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 58 59 60 11 13.5 14.5 8 13 3.5 11.5 12 10.634 12.366 13 10.634 10 12.366 11.5 9.5 13.5 8.5 14.5 7 6.5 6.5 5 5.5 5.5 4 3.5 2.5 4 2 3.5 2.5 12.1077 11.4174 10.4219 10.0234 12.903 13.62 10.097 9.4174 10.1077 12.903 11.5 10.0826 9.3923 7.9174 8.6077 14.5 15.12 14.5 14.81 6.81 6.81 5.19 5.19 2.19 4.62 1.38 3.81 2.19 -0.7321 -1.5981 0.134 1 1 0.134 -1.5981 -0.7321 -2.0981 -2.0981 -0.7321 -3.0981 -0.7321 -3.0981 -3.5981 0.134 0.134 0.134 -1.5981 1 0.134 1.866 1 0.134 1.866 1 1.866 1.866 2.732 2.732 3.5981 3.5981 -0.1215 -0.52 -1.5155 -2.2057 -1.7881 -0.7321 -3.4081 -0.9441 -1.3426 -3.4081 -4.2181 0.346 0.7446 -0.0781 -0.4766 -2.2181 -1.5981 -0.9781 0.6709 -0.403 2.403 -0.403 2.403 1.3291 2.732 2.732 4.135 4.135 3 5 8 8 8 8 8 8 8 8 8 8 8 8 7 11 20 20 21 22 23 23 27 27 28 29 30 31 8 2 21 22 24 25 24 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 657 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 1 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 00000371E0783800000000000000000000000000000000000000306080000000000000014000001A00000800000C54A09802320E800006008802A0D208020208002420000888014608C80D263284351E827920A5C0110BA987CACCE0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-[1-[3-(4-benzoylphenoxy)propoxy]cyclohexa-2,4-dien-1-yl]-2-methoxy-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-[1-[3-(4-benzoylphenoxy)propoxy]-1-cyclohexa-2,4-dienyl]-2-methoxypropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-3-[1-[3-(4-benzoylphenoxy)propoxy]cyclohexa-2,4-dien-1-yl]-2-methoxypropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-[1-[3-(4-benzoylphenoxy)propoxy]cyclohexa-2,4-dien-1-yl]-2-methoxypropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-methoxy-3-[1-[3-[4-(phenylcarbonyl)phenoxy]propoxy]cyclohexa-2,4-dien-1-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-[1-[3-(4-benzoylphenoxy)propoxy]cyclohexa-2,4-dien-1-yl]-2-methoxy-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H28O6/c1-30-23(25(28)29)19-26(15-6-3-7-16-26)32-18-8-17-31-22-13-11-21(12-14-22)24(27)20-9-4-2-5-10-20/h2-7,9-15,23H,8,16-19H2,1H3,(H,28,29)/t23-,26?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JZZNUOUWXITIPW-ZZHFZYNASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.18858861 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H28O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(CC1(CC=CC=C1)OCCCOC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CO[C@@H](CC1(CC=CC=C1)OCCCOC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.18858861 32 2 1 1 0 0 0 0 1 -1