70530972 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 52 53 54 55 56 8 8 8 8 6 6 6 6 6 6 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 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 28 29 29 29 30 30 30 6 12 7 13 26 29 26 8 9 10 9 11 8 11 31 32 16 17 33 14 34 35 15 36 37 18 19 20 21 38 39 40 26 41 22 42 23 43 24 44 25 45 27 46 27 47 28 48 28 49 50 51 30 52 53 54 55 56 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 10 5 16 17 26 41 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8.0622 4.5981 8.9282 8.0622 6.3301 7.1962 5.4641 5.4641 7.1962 6.3301 6.3301 8.0622 4.5981 8.9282 3.732 5.4641 7.1962 9.7942 8.9282 3.732 2.866 10.6603 9.7942 2.866 2 8.0622 10.6603 2 9.7942 10.6603 4.9272 7.7331 6.3301 7.4516 7.8501 4.8101 5.2087 5.7741 4.9272 5.1541 7.1962 9.7942 8.3913 4.269 2.866 11.1972 9.7942 2.866 1.4631 11.1972 1.4631 9.3957 10.1928 10.9703 11.1972 10.3503 -0.56 -0.56 2.94 1.44 1.44 -0.06 -0.06 0.94 0.94 2.44 -0.56 -1.56 -1.56 -2.06 -2.06 2.94 2.94 -1.56 -3.06 -3.06 -1.56 -2.06 -3.56 -3.56 -2.06 2.44 -3.06 -3.06 2.44 2.94 1.25 1.25 -1.18 -1.4523 -2.1426 -2.1426 -1.4523 3.4769 3.25 2.4031 3.56 -0.94 -3.37 -3.37 -0.94 -1.75 -4.18 -4.18 -1.75 -3.37 -3.37 1.965 1.965 2.4031 3.25 3.4769 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 14 14 15 15 18 19 20 21 22 23 24 25 8 9 9 11 8 11 18 19 20 21 22 23 24 25 27 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 501 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E07838000000000000000000000000000000000000003060C0000000000000015000001A00000000000C04A09802320E80000400880220D208000208002020000888000608C80C272284311A823820A5C01508A90780E0BC0E00000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (Z)-3-(3,5-dibenzyloxyphenyl)but-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-[3,5-bis(phenylmethoxy)phenyl]-2-butenoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (<I>Z</I>)-3-[3,5-bis(phenylmethoxy)phenyl]but-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (Z)-3-[3,5-bis(phenylmethoxy)phenyl]but-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (Z)-3-[3,5-bis(phenylmethoxy)phenyl]but-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-(3,5-dibenzoxyphenyl)but-2-enoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H26O4/c1-3-28-26(27)14-20(2)23-15-24(29-18-21-10-6-4-7-11-21)17-25(16-23)30-19-22-12-8-5-9-13-22/h4-17H,3,18-19H2,1-2H3/b20-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DUJBGNQGDIIURN-ZHZULCJRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.18310931 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H26O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C=C(C)C1=CC(=CC(=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)/C=C(/C)\C1=CC(=CC(=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.18310931 30 0 0 0 1 1 0 0 1 -1