70549735 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 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 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 12 13 13 14 15 15 16 17 18 18 19 19 20 20 20 21 22 23 23 23 24 24 25 25 27 27 27 8 10 9 12 14 45 16 26 27 26 8 9 28 29 30 31 32 33 11 13 14 16 18 19 15 34 17 17 35 23 36 21 37 22 38 21 22 24 39 40 41 42 43 25 44 26 46 47 48 49 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 24 20 44 25 46 26 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 12.3923 8.9282 15.8564 13.2583 2.866 3.732 10.6603 11.5263 9.7942 13.2583 14.1244 8.0622 13.2583 14.9904 14.1244 14.1244 14.9904 7.1962 8.0622 6.3301 6.3301 7.1962 14.9904 5.4641 4.5981 3.732 2 11.0588 10.2617 11.1278 11.9248 9.3957 10.1928 12.7214 14.1244 15.5273 7.1962 8.5991 5.7932 7.1962 15.3004 15.5273 14.6804 5.4641 16.3933 4.5981 1.69 1.4631 2.31 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 0.25 -1.25 1.75 -0.75 0.75 -0.75 -0.75 0.25 -1.25 2.25 -1.25 -0.75 -1.25 -1.25 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 -1.06 -1.87 -1.06 1.37 -1.06 0.56 -1.87 1.7131 2.56 2.7869 -1.87 0.44 -0.13 -0.7131 -1.56 -1.7869 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 12 13 14 15 18 19 20 20 11 13 14 18 19 15 17 17 21 22 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 495 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E800006008802A0D208000208002420000888010608C80C273686351A827960A5E01508B98788E8AC8E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-3-[4-[3-(2-acetyl-3-hydroxy-phenoxy)propoxy]phenyl]prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-propenoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (<I>E</I>)-3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-3-[4-[3-(2-ethanoyl-3-oxidanyl-phenoxy)propoxy]phenyl]prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[4-[3-(2-acetyl-3-hydroxy-phenoxy)propoxy]phenyl]acrylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H22O6/c1-15(22)21-18(23)5-3-6-19(21)27-14-4-13-26-17-10-7-16(8-11-17)9-12-20(24)25-2/h3,5-12,23H,4,13-14H2,1-2H3/b12-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MDTYISHVFSRWBN-FMIVXFBMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.14163842 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H22O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=C(C=CC=C1OCCCOC2=CC=C(C=C2)C=CC(=O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=C(C=CC=C1OCCCOC2=CC=C(C=C2)/C=C/C(=O)OC)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 2021.10.14 370.14163842 27 0 0 0 1 1 0 0 1 -1