66882954 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 8 8 8 8 8 8 8 8 7 7 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 7 -1 10 1 1 1 2 2 3 3 4 5 6 7 8 9 9 9 10 11 11 11 12 13 13 14 15 15 16 16 17 18 18 18 19 20 21 21 23 25 26 26 26 27 27 27 28 28 28 29 29 29 13 15 22 26 24 29 22 24 25 10 10 12 25 35 20 12 14 22 16 14 17 30 19 21 17 31 32 19 20 24 33 23 23 34 36 27 28 37 38 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 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 44 45 46 47 7.1962 6.3301 5.4641 4.5981 4.5981 2.866 8.0622 6.3301 3.732 7.1962 5.4641 4.5981 6.3301 6.3301 7.1962 4.5981 5.4641 6.3301 6.3301 7.1962 8.0622 5.4641 8.0622 5.4641 2.866 6.3301 2 7.1962 4.5981 6.8671 4.0611 5.4641 5.7932 8.5991 3.732 8.5991 6.1181 5.7196 2.31 1.4631 1.69 7.5062 7.7331 6.8862 4.2881 4.0611 4.9081 -0.25 3.25 -4.25 3.25 -2.75 0.25 -4.75 -4.75 1.75 -4.25 1.75 1.25 0.25 1.25 -1.25 0.25 -0.25 -2.75 -1.75 -3.25 -1.75 2.75 -2.75 -3.25 1.25 4.25 1.75 4.75 -4.75 1.56 -0.06 -0.87 -1.44 -1.44 2.37 -3.06 4.8326 4.1423 2.2869 2.06 1.2131 4.2131 5.06 5.2869 -4.2131 -5.06 -5.2869 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 13 15 15 16 18 18 20 21 12 14 16 14 17 19 21 17 19 20 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 620 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C00000000000000000000000000000000000000306000000000000000014000001E00140000000C0CA1980232CE82D04400890225D25B00820800252200288801066CCA0C263AC4B59B8639A8E6D411C8E9C7FAC8308E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-acetamido-5-(3-methoxycarbonyl-4-nitro-phenoxy)benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetamido-5-(3-methoxycarbonyl-4-nitrophenoxy)benzoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-acetamido-5-(3-methoxycarbonyl-4-nitrophenoxy)benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-acetamido-5-(3-methoxycarbonyl-4-nitrophenoxy)benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-acetamido-5-(3-methoxycarbonyl-4-nitro-phenoxy)benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetamido-5-(3-carbomethoxy-4-nitro-phenoxy)benzoic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H18N2O8/c1-4-28-19(24)14-9-12(5-7-16(14)20-11(2)22)29-13-6-8-17(21(25)26)15(10-13)18(23)27-3/h5-10H,4H2,1-3H3,(H,20,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NWIDMDSQKJDFPZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.10631554 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H18N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(C=CC(=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC)NC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(C=CC(=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.10631554 29 0 0 0 0 0 0 0 1 -1