53731622 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 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 19 19 20 22 22 22 23 23 23 8 11 14 22 18 23 21 41 21 7 8 15 9 10 24 25 12 26 13 27 16 17 14 28 14 29 21 30 18 31 19 32 20 20 33 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 6 7 8 15 21 30 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 4.5981 5.4641 2.866 7.1962 5.4641 5.4641 5.4641 4.5981 4.5981 6.3301 3.732 4.5981 6.3301 5.4641 6.3301 3.732 2.866 2.866 2 2 6.3301 4.5981 2 3.9875 4.386 4.0611 6.8671 4.0611 6.8671 6.8671 4.269 2.866 1.4631 1.4631 4.2881 4.0611 4.9081 2.31 1.4631 1.69 7.1962 1.25 -4.25 4.25 1.75 1.75 -0.25 -1.25 0.25 -1.75 -1.75 1.75 -2.75 -2.75 -3.25 0.25 2.75 1.25 3.25 1.75 2.75 1.25 -4.75 4.75 0.3577 -0.3326 -1.44 -1.44 -3.06 -3.06 -0.06 3.06 0.63 1.44 3.06 -4.2131 -5.06 -5.2869 5.2869 5.06 4.2131 2.37 1 8 8 8 8 8 8 8 8 8 8 8 8 6 7 7 9 10 11 11 12 13 16 17 18 19 15 9 10 12 13 16 17 14 14 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 398 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208000208002020000888000608C80C272284311A823820A5C01508B90780E0AC0E20000008000000004000001000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-methoxyphenoxy)-3-(4-methoxyphenyl)but-2-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-methoxyphenoxy)-3-(4-methoxyphenyl)-2-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-methoxyphenoxy)-3-(4-methoxyphenyl)but-2-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-methoxyphenoxy)-3-(4-methoxyphenyl)but-2-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-methoxyphenoxy)-3-(4-methoxyphenyl)but-2-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-methoxyphenoxy)-3-(4-methoxyphenyl)but-2-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18O5/c1-21-15-8-6-13(7-9-15)14(10-18(19)20)12-23-17-5-3-4-16(11-17)22-2/h3-11H,12H2,1-2H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 COHJQSCZFAKWAR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.11542367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C(=CC(=O)O)COC2=CC=CC(=C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C(=CC(=O)O)COC2=CC=CC(=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.11542367 23 0 0 0 1 0 1 0 1 -1