70615184 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 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 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 2 2 3 3 4 5 5 6 7 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 30 30 30 31 31 31 32 32 32 8 13 9 16 21 32 20 33 63 33 8 11 14 10 10 12 34 12 35 36 15 22 19 37 23 38 39 17 25 24 40 41 20 21 26 20 42 27 30 43 44 45 46 47 48 49 31 50 28 51 29 52 29 53 54 55 56 57 58 59 60 33 61 62 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 13 1 15 22 30 43 3 1 14 7 37 19 20 42 3 1 16 2 17 25 31 50 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 8.9282 10.6603 3.732 5.4641 2 3.732 8.0622 8.9282 9.7942 9.7942 8.0622 8.9282 9.7942 7.1962 9.7942 10.6603 11.5263 4.5981 6.3301 5.4641 3.732 10.6603 10.6603 11.5263 9.7942 4.5981 2.866 3.732 2.866 11.5263 9.7942 2.866 2.866 10.3312 7.5252 8.9282 7.1962 9.5822 9.1836 12.1369 11.7383 6.3301 10.6603 10.9703 11.1972 10.3503 10.9063 11.5263 12.1463 9.2573 5.135 2.3291 3.732 2.3291 11.8363 12.0632 11.2163 9.1742 9.7942 10.4142 2.2554 2.654 2 1.44 -1.56 1.44 1.44 3.44 3.44 -0.06 0.44 -1.06 -0.06 -1.06 -1.56 1.94 0.44 2.94 -2.56 -3.06 -0.06 -0.06 0.44 0.44 1.44 3.44 -4.06 -3.06 -1.06 -0.06 -1.56 -1.06 1.94 -4.06 1.94 2.94 0.25 -1.37 -2.18 1.06 3.5226 2.8323 -3.1677 -2.4774 -0.68 0.82 2.9031 3.75 3.9769 -4.06 -4.68 -4.06 -2.75 -1.37 0.25 -2.18 -1.37 1.4031 2.25 2.4769 -4.06 -4.68 -4.06 2.0477 1.3574 4.06 8 8 8 8 8 8 1 1 1 8 8 8 8 8 8 7 7 8 9 9 11 13 14 16 18 18 21 26 27 28 8 11 10 10 12 12 22 19 25 21 26 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 722 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80D273684351E823960A5E0150BA98788E8AC8E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[3-[2,4-bis(1-ethylprop-1-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[3-[2,4-bis(pent-2-en-3-yloxy)phenyl]-1-oxoprop-2-enyl]phenoxy]acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[3-[2,4-bis(pent-2-en-3-yloxy)phenyl]prop-2-enoyl]phenoxy]acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[3-[2,4-bis(pent-2-en-3-yloxy)phenyl]prop-2-enoyl]phenoxy]acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[3-[2,4-bis(pent-2-en-3-yloxy)phenyl]prop-2-enoyl]phenoxy]ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[3-[2,4-bis(1-ethylprop-1-enoxy)phenyl]acryloyl]phenoxy]acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H30O6/c1-5-20(6-2)32-22-15-13-19(26(17-22)33-21(7-3)8-4)14-16-24(28)23-11-9-10-12-25(23)31-18-27(29)30/h5,7,9-17H,6,8,18H2,1-4H3,(H,29,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VUSSIWQTAFNDAV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.20423867 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H30O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=CC)OC1=CC(=C(C=C1)C=CC(=O)C2=CC=CC=C2OCC(=O)O)OC(=CC)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=CC)OC1=CC(=C(C=C1)C=CC(=O)C2=CC=CC=C2OCC(=O)O)OC(=CC)CC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.20423867 33 0 0 0 3 0 3 0 1 -1