70463253 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 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 24 25 26 27 27 28 28 30 30 30 31 31 31 6 45 12 14 17 20 29 30 29 7 8 32 9 33 34 10 35 36 11 37 38 12 39 40 13 41 42 43 44 46 47 48 15 16 17 49 18 50 19 19 51 52 21 53 54 22 23 25 55 26 56 25 26 27 57 58 28 59 29 60 31 61 62 63 64 65 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 6 1 7 8 32 3 1 27 24 59 28 29 60 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 64 65 9.7942 7.1962 5.4641 2.866 4.5981 8.9282 8.9282 8.0622 9.7942 8.0622 9.7942 7.1962 10.6603 6.3301 6.3301 5.4641 5.4641 4.5981 4.5981 4.5981 4.5981 3.732 5.4641 4.5981 3.732 5.4641 4.5981 3.732 3.732 2.866 2 9.4651 8.7162 8.3176 7.8501 7.4516 10.0063 10.4048 8.2742 8.6728 9.5822 9.1836 6.9841 6.5856 10.3312 10.9703 11.1972 10.3503 6.8671 5.4641 4.0611 4.0611 4.386 3.9875 3.1951 6.001 3.1951 6.001 5.135 3.1951 3.0781 3.4766 1.69 1.4631 2.31 5 2.5 -0.5 -7 -7 5.5 6.5 5 7 4 8 3.5 8.5 2 1 2.5 0.5 2 1 -1 -2 -2.5 -2.5 -4 -3.5 -3.5 -5 -5.5 -6.5 -8 -8.5 5.81 7.0826 6.3923 5.5826 4.8923 6.4174 7.1077 3.4174 4.1077 8.5826 7.8923 4.0826 3.3923 5.31 7.9631 8.81 9.0369 0.69 3.12 2.31 0.69 -0.4174 -1.1077 -2.19 -2.19 -3.81 -3.81 -5.31 -5.19 -8.5826 -7.8923 -7.9631 -8.81 -9.0369 3 8 8 8 8 8 8 8 8 8 8 8 8 1 6 14 14 15 16 17 18 21 21 22 23 24 24 27 1 15 16 17 18 19 19 22 23 25 26 25 26 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 498 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E80000600880220D208000208002020000888000608C80C372284311A827820A5C01508A987C0E0BC0E40000008000000008000001000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[4-[[3-(4-hydroxyoctoxy)phenoxy]methyl]phenyl]prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[[3-(4-hydroxyoctoxy)phenoxy]methyl]phenyl]-2-propenoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[4-[[3-(4-hydroxyoctoxy)phenoxy]methyl]phenyl]prop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[4-[[3-(4-hydroxyoctoxy)phenoxy]methyl]phenyl]prop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[4-[[3-(4-oxidanyloctoxy)phenoxy]methyl]phenyl]prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[[3-(4-hydroxyoctoxy)phenoxy]methyl]phenyl]acrylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H34O5/c1-3-5-8-23(27)9-7-18-30-24-10-6-11-25(19-24)31-20-22-14-12-21(13-15-22)16-17-26(28)29-4-2/h6,10-17,19,23,27H,3-5,7-9,18,20H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AFJCQZGKYUUTMV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.24062418 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H34O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CCCOC1=CC(=CC=C1)OCC2=CC=C(C=C2)C=CC(=O)OCC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CCCOC1=CC(=CC=C1)OCC2=CC=C(C=C2)C=CC(=O)OCC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.24062418 31 1 0 1 1 0 1 0 1 -1