70503939 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 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 17 18 18 18 19 20 20 21 21 21 22 22 22 23 23 7 17 10 19 16 21 19 6 7 8 11 12 9 13 24 10 25 13 14 26 15 27 28 16 29 16 30 18 31 32 33 34 35 20 22 23 36 37 38 39 40 41 42 43 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 3.732 5.4641 5.4641 7.1962 5.4641 5.4641 4.5981 6.3301 4.5981 5.4641 4.5981 6.3301 6.3301 4.5981 6.3301 5.4641 2.866 2 6.3301 6.3301 6.3301 7.1962 5.4641 6.8671 4.0611 4.0611 6.8671 6.8671 4.0611 6.8671 2.4675 3.2646 2.31 1.4631 1.69 6.6401 6.8671 6.0201 6.8862 7.7331 7.5062 4.9272 5.4641 0.25 -2.75 4.25 -2.75 0.25 1.25 -0.25 -0.25 -1.25 -1.75 1.75 1.75 -1.25 2.75 2.75 3.25 -0.25 0.25 -3.25 -4.25 4.75 -4.75 -4.75 0.06 -1.56 1.44 1.44 -1.56 3.06 3.06 -0.7249 -0.7249 0.7869 0.56 -0.2869 4.2131 5.06 5.2869 -5.2869 -5.06 -4.2131 -4.44 -5.37 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 10 11 12 14 15 7 8 11 12 9 13 10 13 14 15 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 398 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000000000C04A09802320E80000400880220D208000208002020000888010608C80C272284311A823A20A5C01508A88780E0FC0EA0000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-ethoxy-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-propenoic acid [3-ethoxy-4-(4-methoxyphenyl)phenyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-ethoxy-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-ethoxy-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [3-ethoxy-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylacrylic acid [3-ethoxy-4-(4-methoxyphenyl)phenyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H20O4/c1-5-22-18-12-16(23-19(20)13(2)3)10-11-17(18)14-6-8-15(21-4)9-7-14/h6-12H,2,5H2,1,3-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CHTLZRDBWOQHJB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 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 CCOC1=C(C=CC(=C1)OC(=O)C(=C)C)C2=CC=C(C=C2)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=C(C=CC(=C1)OC(=O)C(=C)C)C2=CC=C(C=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 44.8 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