70495125 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 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 2 2 3 3 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 8 10 9 15 12 24 17 29 53 29 8 9 30 31 32 33 34 35 11 13 12 17 14 16 36 16 37 18 19 38 23 21 39 22 40 21 22 25 41 42 43 44 45 26 46 47 27 48 28 49 29 50 51 52 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 25 20 48 27 50 29 2 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 12.0632 8.5991 15.5273 12.9292 2.5369 3.403 10.3312 11.1972 9.4651 12.9292 13.7953 14.6613 12.9292 14.6613 7.7331 13.7953 13.7953 6.8671 7.7331 6.001 6.001 6.8671 14.6613 16.3933 5.135 17.2594 4.269 18.1254 3.403 10.7297 9.9326 10.7987 11.5957 9.0666 9.8637 12.3923 15.1982 13.7953 6.8671 8.27 5.4641 6.8671 14.9713 15.1982 14.3513 15.9948 16.7919 5.135 17.2594 4.269 18.1254 18.6623 2 0.75 0.75 0.75 2.25 -0.75 -2.25 0.75 0.25 0.25 0.25 0.75 0.25 -0.75 -0.75 0.25 -1.25 1.75 0.75 -0.75 -0.75 0.25 -1.25 2.25 0.25 -1.25 0.75 -0.75 0.25 -1.25 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 -1.06 -1.06 -1.87 1.37 -1.06 0.56 -1.87 1.7131 2.56 2.7869 -0.2249 -0.2249 -1.87 1.37 -0.13 -0.37 0.56 -1.06 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 13 14 15 15 18 19 20 20 11 13 12 14 16 16 18 19 21 22 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E800006008802A0D208000208002420000888010608C80C273684351A823960A5E01508B98788E8AC8E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[4-[3-(2-acetyl-3-allyloxy-phenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[4-[3-(2-acetyl-3-prop-2-enoxyphenoxy)propoxy]phenyl]-2-propenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-3-[4-[3-(2-acetyl-3-prop-2-enoxyphenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[4-[3-(2-acetyl-3-prop-2-enoxyphenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[4-[3-(2-ethanoyl-3-prop-2-enoxy-phenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[4-[3-(2-acetyl-3-allyloxy-phenoxy)propoxy]phenyl]acrylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24O6/c1-3-14-28-20-6-4-7-21(23(20)17(2)24)29-16-5-15-27-19-11-8-18(9-12-19)10-13-22(25)26/h3-4,6-13H,1,5,14-16H2,2H3,(H,25,26)/b13-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ANTDXOFRLSZZPQ-JLHYYAGUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.15728848 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=C(C=CC=C1OCC=C)OCCCOC2=CC=C(C=C2)C=CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=C(C=CC=C1OCC=C)OCCCOC2=CC=C(C=C2)/C=C/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.15728848 29 0 0 0 1 1 0 0 1 -1