70469958 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 14 15 15 16 16 16 16 17 17 19 19 20 20 21 21 22 22 23 12 18 10 37 11 38 18 6 8 9 24 7 15 10 11 25 26 27 28 29 30 13 14 13 14 31 32 33 34 17 18 35 36 19 20 21 39 22 40 23 41 23 42 43 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 5.4641 7.1962 3.732 3.732 6.3301 5.4641 5.4641 6.3301 7.1962 6.3301 4.5981 5.4641 6.3301 4.5981 4.5981 4.5981 3.732 4.5981 2.866 3.732 2 2.866 2 6.8671 6.9501 6.3301 5.7101 6.8862 7.7331 7.5062 6.8671 4.0611 4.5981 4.0611 4.8101 5.2087 7.7331 3.1951 2.866 4.269 1.4631 2.866 1.4631 -1 2 2 -1 3.5 3 2 4.5 3 1.5 1.5 -0 0.5 0.5 3.5 -2.5 -3 -1.5 -2.5 -4 -3 -4.5 -4 3.81 4.5 5.12 4.5 2.4631 2.69 3.5369 0.19 0.19 4.12 3.19 -3.0826 -2.3923 1.69 1.69 -1.88 -4.31 -2.69 -5.12 -4.31 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 11 12 12 17 17 19 20 21 22 10 11 13 14 13 14 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000D04809800320E80000600880220D208000208002020000888010608880C273286351A827A20A5C01508B80788E8EC8E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [3,5-dihydroxy-4-(2-methyl-1-methylene-propyl)phenyl] 2-phenylacetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylacetic acid [3,5-dihydroxy-4-(3-methylbut-1-en-2-yl)phenyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [3,5-dihydroxy-4-(3-methylbut-1-en-2-yl)phenyl] 2-phenylacetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [3,5-dihydroxy-4-(3-methylbut-1-en-2-yl)phenyl] 2-phenylacetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(3-methylbut-1-en-2-yl)-3,5-bis(oxidanyl)phenyl] 2-phenylethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylacetic acid [3,5-dihydroxy-4-(1-isopropylvinyl)phenyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H20O4/c1-12(2)13(3)19-16(20)10-15(11-17(19)21)23-18(22)9-14-7-5-4-6-8-14/h4-8,10-12,20-21H,3,9H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HOIXESAZZPODDD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.13615911 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H20O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=C)C1=C(C=C(C=C1O)OC(=O)CC2=CC=CC=C2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=C)C1=C(C=C(C=C1O)OC(=O)CC2=CC=CC=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.13615911 23 0 0 0 0 0 0 0 1 -1