70603966 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 8 8 8 8 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 23 23 23 6 7 10 22 23 22 8 9 10 11 12 14 24 25 11 26 12 27 13 28 29 15 16 17 18 19 30 20 31 32 33 34 22 35 21 36 21 37 38 39 40 41 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 14 7 17 18 35 22 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 4.5981 3.732 2 3.732 4.5981 4.5981 3.732 3.732 5.4641 4.5981 3.732 5.4641 5.4641 3.732 6.3301 5.4641 4.5981 2.866 7.1962 6.3301 7.1962 2.866 2 3.52 3.1215 3.1951 6.001 3.1951 6.001 6.3301 4.9272 4.2881 5.135 4.9081 2.3291 7.7331 6.3301 7.7331 1.38 2 2.62 -0.75 3.75 -4.25 -4.25 2.25 0.25 -1.25 1.75 1.75 3.25 0.75 0.75 3.75 -2.25 3.25 4.75 -2.75 -2.75 3.75 5.25 4.75 -3.75 -5.25 -0.6674 -1.3577 2.06 2.06 0.44 0.44 2.63 5.06 -3.2869 -3.06 -2.2131 -2.44 3.44 5.87 5.06 -5.25 -5.87 -5.25 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 9 13 13 15 16 19 20 8 9 11 12 11 12 15 16 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 427 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000000000C04A09802320E800004008802A0D208000208002420000888010608C80C263284351A823920A4C01108A98788CCE0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (E)-4-(4-benzoylphenoxy)-3-methyl-but-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(4-benzoylphenoxy)-3-methyl-2-butenoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (<I>E</I>)-4-(4-benzoylphenoxy)-3-methylbut-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (E)-4-(4-benzoylphenoxy)-3-methylbut-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (E)-3-methyl-4-[4-(phenylcarbonyl)phenoxy]but-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(4-benzoylphenoxy)-3-methyl-but-2-enoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18O4/c1-14(12-18(20)22-2)13-23-17-10-8-16(9-11-17)19(21)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b14-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GNFYVVRJUIKKOF-WYMLVPIESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.12050905 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CC(=O)OC)COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C(=C\C(=O)OC)/COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.12050905 23 0 0 0 1 1 0 0 1 -1