50941969 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 57 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 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 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 26 26 26 27 27 27 28 28 28 29 29 29 25 26 23 28 24 29 25 6 7 14 8 12 9 13 10 30 11 31 15 17 16 18 32 33 34 35 36 37 25 38 19 39 20 40 21 41 22 42 23 43 24 44 23 45 24 46 27 47 48 49 50 51 52 53 54 55 56 57 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 12 8 30 10 2 1 7 5 13 9 31 11 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 2.866 3.732 9.7942 4.5981 4.5981 4.5981 5.4641 3.732 6.3301 3.732 7.1962 5.4641 5.4641 3.732 4.5981 8.0622 2.866 7.1962 4.5981 8.9282 2.866 8.0622 3.732 8.9282 3.732 2.866 2 2.866 10.6603 3.1951 6.3301 5.1541 6.001 5.7741 6.0841 5.4641 4.8441 3.1951 5.135 8.0622 2.3291 6.6592 5.135 9.4651 2.3291 8.0622 3.4766 3.0781 2.31 1.4631 1.69 2.556 2.3291 3.176 10.3503 11.1972 10.9703 3.25 -4.25 3.25 3.25 1.25 0.25 1.75 -0.25 1.25 -1.25 1.75 -0.25 2.75 1.75 -1.75 1.25 -1.75 2.75 -2.75 1.75 -2.75 3.25 -3.25 2.75 2.75 4.25 4.75 -4.75 2.75 0.06 0.63 -0.7869 -0.56 0.2869 2.75 3.37 2.75 1.44 -1.44 0.63 -1.44 3.06 -3.06 1.44 -3.06 3.87 4.1423 4.8326 5.2869 5.06 4.2131 -4.2131 -5.06 -5.2869 2.2131 2.44 3.2869 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 15 16 17 18 19 20 21 22 15 17 16 18 19 20 21 22 23 24 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 558 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000000000C04A09802320E80000400880220D208000208002020000888000608C80C262284311A82302024C01108A90780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (4E)-5-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)-1-methyl-vinyl]-4-methyl-penta-2,4-dienoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4E)-5-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methylpenta-2,4-dienoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (4<I>E</I>)-5-(4-methoxyphenyl)-3-[(<I>E</I>)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methylpenta-2,4-dienoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (4E)-5-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methylpenta-2,4-dienoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (4E)-5-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-penta-2,4-dienoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4E)-5-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)-1-methyl-vinyl]-4-methyl-penta-2,4-dienoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H28O4/c1-6-29-25(26)17-24(18(2)15-20-7-11-22(27-4)12-8-20)19(3)16-21-9-13-23(28-5)14-10-21/h7-17H,6H2,1-5H3/b18-15+,19-16+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KCKHBRFQKXXUJB-GTLAIDDRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.19875937 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H28O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C=C(C(=CC1=CC=C(C=C1)OC)C)C(=CC2=CC=C(C=C2)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C=C(/C(=C/C1=CC=C(C=C1)OC)/C)/C(=C/C2=CC=C(C=C2)OC)/C 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 2021.10.14 392.19875937 29 0 0 0 2 2 0 0 1 -1