70288903 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 8 8 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 9 10 10 11 12 13 13 14 14 14 15 15 16 16 18 18 18 19 20 20 21 21 21 22 22 22 23 23 8 18 14 17 11 21 15 19 17 19 8 9 13 10 12 24 11 25 12 26 16 27 15 28 29 30 31 17 32 33 34 35 20 22 23 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 13 7 27 16 32 17 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 2.866 6.3301 4.5981 7.1962 4.5981 8.9282 4.5981 3.732 5.4641 3.732 4.5981 5.4641 4.5981 6.3301 7.1962 5.4641 5.4641 2 8.0622 8.0622 5.4641 8.9282 7.1962 6.001 3.1951 6.001 4.0611 6.1181 5.7196 7.4082 7.8067 6.001 1.69 1.4631 2.31 5.1541 6.001 5.7741 9.2382 9.4651 8.6182 7.1962 6.6592 -2 1 -5 3.5 1 3.5 -2 -2.5 -2.5 -3.5 -4 -3.5 -1 2 2.5 -0.5 0.5 -2.5 4 5 -5.5 5.5 5.5 -2.19 -3.81 -3.81 -0.69 2.5826 1.8923 1.9174 2.6077 -0.81 -1.9631 -2.81 -3.0369 -6.0369 -5.81 -4.9631 4.9631 5.81 6.0369 6.12 5.19 8 8 8 8 8 8 7 7 8 9 10 11 8 9 10 12 11 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 442 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E80000400880220D208000208002020000888010608C80D272284311A82302025C0150AA98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-propenoic acid 2-[(E)-3-(2,4-dimethoxyphenyl)-1-oxoprop-2-enoxy]ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(<I>E</I>)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylacrylic acid 2-[(E)-3-(2,4-dimethoxyphenyl)acryloyl]oxyethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H20O6/c1-12(2)17(19)23-10-9-22-16(18)8-6-13-5-7-14(20-3)11-15(13)21-4/h5-8,11H,1,9-10H2,2-4H3/b8-6+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DRTFESJNGFOGQE-SOFGYWHQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.12598835 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H20O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C)C(=O)OCCOC(=O)C=CC1=C(C=C(C=C1)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C)C(=O)OCCOC(=O)/C=C/C1=C(C=C(C=C1)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.12598835 23 0 0 0 1 1 0 0 1 -1