70366849 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 48 49 50 51 17 17 8 8 8 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 1 1 1 1 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 18 18 19 19 20 20 21 22 23 23 23 50 51 12 14 14 20 23 7 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 36 37 38 39 40 15 17 41 17 18 19 42 21 43 22 44 21 22 45 46 47 48 49 1 1 1 1 2 1 1 1 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 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 15 14 41 17 16 42 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 48 49 50 51 0 3 9.135 7.403 7.403 10.8671 10.8671 10.001 11.7331 10.001 11.7331 9.135 12.5991 8.269 8.269 7.403 7.403 8.269 6.5369 7.403 8.269 6.5369 6.5369 11.0791 11.4776 10.655 10.2565 9.789 9.3905 11.9451 12.3437 10.2131 10.6116 11.521 11.1225 8.923 8.5244 12.9091 13.136 12.2891 8.8059 6.866 8.8059 6 8.8059 6 6.2269 6 6.8469 1 4 6.5369 6.5369 7.0369 7.0369 1.0369 10.0369 11.0369 9.5369 11.5369 8.5369 12.5369 8.0369 13.0369 6.5369 5.5369 4.0369 5.0369 3.5369 3.5369 2.0369 2.5369 2.5369 0.5369 9.4543 10.1446 11.6195 10.9293 10.1195 9.4293 10.9543 11.6446 7.9543 8.6446 13.1195 12.4293 8.6195 7.9293 12.5 13.3469 13.5739 5.2269 5.3469 3.8469 3.8469 2.2269 2.2269 1.0739 0.2269 0 6.5369 6.5369 1 8 8 8 8 8 8 15 16 16 18 19 20 20 17 18 19 21 22 21 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 291 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000060000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E80000400880220D208000208002020000888000608C80C262284311A82302024C01108A98780C0A00E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 octyl 3-(4-methoxyphenyl)prop-2-enoate;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-methoxyphenyl)-2-propenoic acid octyl ester;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 octyl 3-(4-methoxyphenyl)prop-2-enoate;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 octyl 3-(4-methoxyphenyl)prop-2-enoate;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 octyl 3-(4-methoxyphenyl)prop-2-enoate;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-methoxyphenyl)acrylic acid octyl ester;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H26O3.2ClH/c1-3-4-5-6-7-8-15-21-18(19)14-11-16-9-12-17(20-2)13-10-16;;/h9-14H,3-8,15H2,1-2H3;2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VMCYUAZNOKCGSJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.1415501 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H28Cl2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCOC(=O)C=CC1=CC=C(C=C1)OC.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCOC(=O)C=CC1=CC=C(C=C1)OC.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.1415501 23 0 0 0 1 0 1 0 3 -1