70390785 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 8 8 8 8 8 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 6 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 20 20 8 14 11 16 15 17 7 15 7 9 10 8 21 22 12 23 13 24 12 13 25 26 15 27 28 19 29 30 18 31 32 33 34 35 20 36 37 38 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4.5981 3.732 6.3301 2.866 4.5981 3.732 3.732 4.5981 2.866 4.5981 3.732 2.866 4.5981 5.4641 5.4641 2.866 6.3301 7.1962 2.866 2 4.8101 5.2087 2.3291 5.135 2.3291 5.135 5.6762 6.0747 2.654 2.2554 6.1181 5.7196 7.5062 7.7331 6.8862 3.403 1.4631 2 2 -3.5 4 1 4 -0.5 0.5 1 -1 -1 -2.5 -2 -2 2.5 3.5 -4 5 5.5 -5 -5.5 0.4174 1.1077 -0.69 -0.69 -2.31 -2.31 1.9174 2.6077 -3.4174 -4.1077 5.5826 4.8923 4.9631 5.81 6.0369 -5.31 -5.19 -6.12 8 8 8 8 8 8 6 6 9 10 11 11 9 10 12 13 12 13 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 318 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E800004008802A0D208020208002420000888014608C80D263284351E823920A4C0110AA98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-(4-allyloxyphenyl)-2-oxo-ethoxy]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-oxo-2-(4-prop-2-enoxyphenyl)ethoxy]acetic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-oxo-2-(4-prop-2-enoxyphenyl)ethoxy]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-oxo-2-(4-prop-2-enoxyphenyl)ethoxy]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[2-oxidanylidene-2-(4-prop-2-enoxyphenyl)ethoxy]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-allyloxyphenyl)-2-keto-ethoxy]acetic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18O5/c1-3-9-20-13-7-5-12(6-8-13)14(16)10-18-11-15(17)19-4-2/h3,5-8H,1,4,9-11H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ITVHUOPZFMOSSM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.11542367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H18O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)COCC(=O)C1=CC=C(C=C1)OCC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)COCC(=O)C1=CC=C(C=C1)OCC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.11542367 20 0 0 0 0 0 0 0 1 -1