70605625 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 60 61 62 63 64 65 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 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 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 11 12 12 13 13 14 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 22 23 23 24 24 24 25 26 26 27 28 28 29 29 31 31 31 33 33 33 12 14 13 15 18 28 30 33 30 32 65 32 9 16 34 35 14 19 12 13 36 37 15 17 18 38 39 40 41 21 20 22 42 43 24 44 45 23 26 46 25 47 27 48 50 51 52 25 49 53 54 55 56 27 57 58 29 30 31 32 59 60 61 62 63 64 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 28 3 30 29 32 31 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 58 59 60 61 62 63 64 65 5.4641 7.1962 8.9282 11.5263 10.6603 8.9282 8.0622 3.732 4.5981 6.3301 8.0622 6.3301 7.1962 5.4641 8.0622 2.866 7.1962 8.9282 4.5981 8.9282 6.3301 2 9.7942 6.3301 9.7942 5.4641 6.3301 9.7942 9.7942 10.6603 10.6603 8.9282 12.3923 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 8.9282 6.8671 10.3312 2.31 1.4631 1.69 6.0201 5.7932 6.6401 10.3312 5.4641 6.8671 10.9703 11.1972 10.3503 12.0823 12.9292 12.7023 8.3913 -3.155 -0.155 2.845 3.345 1.845 5.845 4.345 -4.155 -4.655 -1.655 1.345 -2.655 -1.155 -4.155 0.345 -4.655 1.845 1.845 -5.655 -0.155 -4.655 -4.155 1.345 1.345 0.345 -6.155 -5.655 3.345 4.345 2.845 4.845 4.845 2.845 -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 -0.775 -4.345 1.655 -3.6181 -3.845 -4.6919 1.8819 1.035 0.8081 0.035 -6.775 -5.965 4.3081 5.155 5.3819 2.3081 2.535 3.3819 6.155 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 14 15 18 19 20 21 23 26 14 19 15 18 21 20 23 26 25 27 25 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 645 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208020208002020000888014608C80D272284311E827820A5C0150AB90780E0AC0E00000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]-4-methoxy-2-methyl-4-oxo-but-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]-4-methoxy-2-methyl-4-oxo-2-butenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-3-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]-4-methoxy-2-methyl-4-oxobut-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]-4-methoxy-2-methyl-4-oxobut-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]-4-methoxy-2-methyl-4-oxidanylidene-but-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-[2-ethyl-3-[3-(2-propylphenoxy)propoxy]phenoxy]-4-keto-4-methoxy-2-methyl-but-2-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H32O7/c1-5-11-19-12-7-8-13-21(19)31-16-10-17-32-22-14-9-15-23(20(22)6-2)33-24(26(29)30-4)18(3)25(27)28/h7-9,12-15H,5-6,10-11,16-17H2,1-4H3,(H,27,28)/b24-18- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SYCTZNRXOOGUDY-MOHJPFBDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.21480336 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H32O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC=CC=C1OCCCOC2=C(C(=CC=C2)OC(=C(C)C(=O)O)C(=O)OC)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=CC=CC=C1OCCCOC2=C(C(=CC=C2)O/C(=C(/C)\C(=O)O)/C(=O)OC)CC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 91.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.21480336 33 0 0 0 1 1 0 0 1 -1