70605290 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 58 59 8 8 8 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 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 4 5 6 6 7 8 8 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 14 15 15 15 16 17 17 17 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 25 25 26 27 28 28 29 29 11 14 12 16 18 28 30 58 30 31 59 31 9 15 32 33 14 19 11 12 34 35 36 37 38 39 16 17 18 20 22 40 41 21 25 42 43 23 24 44 26 45 27 46 47 48 49 27 50 26 51 52 53 54 55 56 29 30 31 57 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 28 3 30 29 31 57 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 57 58 59 5.4641 7.1962 8.9282 11.5263 10.6603 8.9282 8.0622 3.732 4.5981 6.3301 6.3301 7.1962 8.0622 5.4641 2.866 8.0622 7.1962 8.9282 4.5981 6.3301 8.9282 2 9.7942 5.4641 6.3301 6.3301 9.7942 9.7942 9.7942 10.6603 8.9282 4.1306 3.3335 6.1181 5.7196 6.5422 6.9407 7.4082 7.8067 2.4675 3.2646 7.5947 6.7976 4.0611 6.8671 8.9282 2.31 1.4631 1.69 10.3312 5.4641 6.0201 5.7932 6.6401 6.8671 10.3312 10.3312 12.0632 8.3913 -3.155 -0.155 2.845 3.345 1.845 5.845 4.345 -4.155 -4.655 -1.655 -2.655 -1.155 1.345 -4.155 -4.655 0.345 1.845 1.845 -5.655 -4.655 -0.155 -4.155 1.345 -6.155 1.345 -5.655 0.345 3.345 4.345 2.845 4.845 -3.68 -3.68 -1.0724 -1.7627 -3.2376 -2.5473 -1.7376 -1.0473 -5.13 -5.13 2.32 2.32 -5.965 -4.345 -0.775 -3.6181 -3.845 -4.6919 1.655 -6.775 1.8819 1.035 0.8081 -5.965 0.035 4.655 3.035 6.155 8 8 8 8 8 8 8 8 8 8 8 8 9 9 13 13 14 16 18 19 20 21 23 24 14 19 16 18 20 21 23 24 26 27 27 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 589 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208020208002020000888004608C80D272284311E823820A5C0150BB98780E0AC0E00000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]but-2-enedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]-2-butenedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-2-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]but-2-enedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]but-2-enedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]but-2-enedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]but-2-enedioic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H28O7/c1-3-9-17-10-5-6-11-19(17)29-14-8-15-30-20-12-7-13-21(18(20)4-2)31-22(24(27)28)16-23(25)26/h5-7,10-13,16H,3-4,8-9,14-15H2,1-2H3,(H,25,26)(H,27,28)/b22-16- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BNCABKIPQBOAPA-JWGURIENSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.18350323 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H28O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC=CC=C1OCCCOC2=C(C(=CC=C2)OC(=CC(=O)O)C(=O)O)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC=CC=C1OCCCOC2=C(C(=CC=C2)O/C(=C\C(=O)O)/C(=O)O)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.18350323 31 0 0 0 1 1 0 0 1 -1