101560 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 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 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 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 8 9 6 12 7 13 12 13 8 10 26 9 11 27 28 29 30 31 32 33 34 35 36 37 14 15 16 18 17 19 20 38 21 39 22 40 23 41 24 42 25 43 24 44 25 45 46 47 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 6 2 8 10 26 3 1 7 3 9 11 27 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 4.5981 6.3301 3.732 5.4641 2 5.4641 3.732 5.4641 4.5981 4.5981 2.866 6.3301 2.866 7.1962 2.866 7.1962 2 8.0622 3.732 8.0622 2 8.9282 3.732 8.9282 2.866 5.4641 4.269 5.6762 6.0747 4.8101 5.2087 4.9081 4.0611 4.2881 3.176 2.3291 2.556 6.6592 1.4631 8.0622 4.269 8.0622 1.4631 9.4651 4.269 9.4651 2.866 0.5 2.5 -2 4 -2 2 -1 1 -0.5 2.5 -0.5 3.5 -2.5 4 -3.5 5 -4 3.5 -4 5.5 -5 4 -5 5 -5.5 2.62 -1.31 0.4174 1.1077 -1.0826 -0.3923 3.0369 2.81 1.9631 0.0369 -0.19 -1.0369 5.31 -3.69 2.88 -3.69 6.12 -5.31 3.69 -5.31 5.31 -6.12 3 3 8 8 8 8 8 8 8 8 8 8 8 8 6 7 14 14 15 15 16 17 18 19 20 21 22 23 10 11 16 18 17 19 20 21 22 23 24 25 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 372 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000000000C14A09802320880000400880220D208000200002400000888010008C809263280351882310024C0010AA98788C8208E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(2-benzoyloxypropoxy)-1-methyl-ethyl] benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid 1-(2-benzoyloxypropoxy)propan-2-yl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-benzoyloxypropoxy)propan-2-yl benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-benzoyloxypropoxy)propan-2-yl benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(phenylcarbonyloxy)propoxy]propan-2-yl benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [2-(2-benzoyloxypropoxy)-1-methyl-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22O5/c1-15(24-19(21)17-9-5-3-6-10-17)13-23-14-16(2)25-20(22)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IZYUWBATGXUSIK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.14672380 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(COCC(C)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(COCC(C)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.14672380 25 2 0 2 0 0 0 0 1 -1