70187175 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 8 8 8 8 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 2 3 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 18 18 18 19 19 19 20 21 21 21 8 18 14 19 17 20 20 6 7 22 23 8 9 10 11 12 13 24 15 25 16 26 14 27 14 28 17 29 17 30 31 32 33 34 35 36 21 37 38 39 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 2.866 4.5981 8.0622 7.1962 4.5981 4.5981 5.4641 3.732 5.4641 6.3301 5.4641 3.732 5.4641 4.5981 7.1962 6.3301 7.1962 2 5.4641 8.0622 8.9282 4.386 3.9875 6.001 6.3301 4.9272 3.1951 6.001 7.7331 6.3301 1.69 1.4631 2.31 5.1541 6.001 5.7741 9.2382 9.4651 8.6182 -0.5 -3.5 2.5 4 0.5 -0.5 1 -1 -1 0.5 2 -2 -2 -2.5 1 2.5 2 -1 -4 3.5 4 1.0826 0.3923 -0.69 -0.12 2.31 -2.31 -2.31 0.69 3.12 -0.4631 -1.31 -1.5369 -4.5369 -4.31 -3.4631 3.4631 4.31 4.5369 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 10 11 12 13 15 16 8 9 10 11 12 13 15 16 14 14 17 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 323 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000000000C04809802320E80000400880220D208000208002020000888000608880C272284311A823A20A5C01508A80780E0EC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(2,4-dimethoxyphenyl)methyl]phenyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [4-[(2,4-dimethoxyphenyl)methyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(2,4-dimethoxyphenyl)methyl]phenyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(2,4-dimethoxyphenyl)methyl]phenyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(2,4-dimethoxyphenyl)methyl]phenyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [4-(2,4-dimethoxybenzyl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H18O4/c1-12(18)21-15-7-4-13(5-8-15)10-14-6-9-16(19-2)11-17(14)20-3/h4-9,11H,10H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CDKKUZYREQZHSO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.12050905 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H18O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC1=CC=C(C=C1)CC2=C(C=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC1=CC=C(C=C1)CC2=C(C=C(C=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.12050905 21 0 0 0 0 0 0 0 1 -1