70494678 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 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 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 5 6 6 7 7 7 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 23 23 24 24 8 10 11 17 25 49 25 6 7 26 27 8 12 14 28 29 13 10 11 30 31 32 33 34 35 15 36 16 37 38 39 40 16 41 42 18 19 21 43 22 44 21 22 23 45 46 24 47 25 48 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 23 20 47 24 48 25 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 4.5981 6.3301 8.0622 6.3301 2.866 2.866 2 3.732 5.4641 4.5981 5.4641 2 3.732 2 2 2.866 6.3301 5.4641 7.1962 6.3301 5.4641 7.1962 6.3301 7.1962 7.1962 3.4766 3.0781 1.3894 1.788 5.6762 6.0747 4.386 3.9875 5.252 4.8535 1.4631 4.269 2.62 2 1.38 1.4631 2.866 4.9272 7.7331 4.9272 7.7331 5.7932 7.7331 8.0622 -3.81 -0.81 5.19 5.19 -2.81 -3.81 -2.31 -4.31 -2.31 -2.81 -1.31 -4.31 -5.31 -1.31 -5.31 -5.81 0.19 0.69 0.69 2.19 1.69 1.69 3.19 3.69 4.69 -2.9177 -2.2274 -2.2023 -2.8926 -2.8926 -2.2023 -2.2274 -2.9177 -0.7274 -1.4177 -4 -5.62 -1.31 -0.69 -1.31 -5.62 -6.43 0.38 0.38 2 2 3.5 3.38 5.81 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 12 13 15 17 17 18 19 20 20 8 12 13 15 16 16 18 19 21 22 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 399 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 1 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 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208000208002020000888000608C80C262284311A823820A5C01108B98780C0A00E20000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[4-[3-(2-propylphenoxy)propoxy]phenyl]-2-propenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[4-[3-(2-propylphenoxy)propoxy]phenyl]acrylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24O4/c1-2-6-18-7-3-4-8-20(18)25-16-5-15-24-19-12-9-17(10-13-19)11-14-21(22)23/h3-4,7-14H,2,5-6,15-16H2,1H3,(H,22,23)/b14-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YYOMXUSLTMTEPJ-SDNWHVSQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.16745924 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H24O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC1=CC=CC=C1OCCCOC2=CC=C(C=C2)C=CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC1=CC=CC=C1OCCCOC2=CC=C(C=C2)/C=C/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.16745924 25 0 0 0 1 1 0 0 1 -1