66900392 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 9 1 1 1 2 2 3 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 14 15 15 15 16 16 17 17 18 19 19 19 20 21 22 22 23 26 27 27 27 28 28 29 29 29 30 30 12 16 24 27 25 29 24 9 9 25 26 13 20 26 39 13 14 15 14 17 18 31 24 32 33 21 22 18 34 35 20 21 25 23 36 23 37 38 28 40 41 42 30 43 44 45 46 47 48 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 48 5.4641 6.3301 2.866 5.4641 9.7942 8.9282 3.732 7.1962 8.9282 5.4641 7.1962 6.3301 8.0622 6.3301 7.1962 5.4641 7.1962 8.0622 4.5981 5.4641 4.5981 6.3301 6.3301 6.3301 3.732 6.3301 5.4641 6.3301 2 7.1962 5.7932 7.4082 7.8067 7.1962 8.5991 4.0611 6.8671 6.8671 4.9272 5.1541 4.9272 5.7741 5.7932 2.31 1.4631 1.69 7.7331 7.1962 -0.5 -5 2 -3.5 -2 -3.5 3.5 3.5 -2.5 3.5 -2.5 -1 -2 -2 -3.5 0.5 -0.5 -1 2 2.5 1 1 2 -4 2.5 4 -5.5 5 2.5 5.5 -2.31 -4.0826 -3.3923 0.12 -0.69 0.69 0.69 2.31 3.81 -4.9631 -5.81 -6.0369 5.31 3.0369 2.81 1.9631 5.19 6.12 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 16 16 17 19 19 20 22 13 14 14 17 18 21 22 18 20 21 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 662 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C00000000000000000000000000000000000000306000000000000000014000001E00140000000C0C81980232CE82D04400890225D25B00820800252200288801066CCA0C263AC4B59B8639A8E6D411C8E9C7FEECBCCE00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-[3-(2-methoxy-2-oxo-ethyl)-4-nitro-phenoxy]-2-(prop-2-enoylamino)benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3-(2-methoxy-2-oxoethyl)-4-nitrophenoxy]-2-(1-oxoprop-2-enylamino)benzoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-[3-(2-methoxy-2-oxoethyl)-4-nitrophenoxy]-2-(prop-2-enoylamino)benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-[3-(2-methoxy-2-oxoethyl)-4-nitrophenoxy]-2-(prop-2-enoylamino)benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-[3-(2-methoxy-2-oxidanylidene-ethyl)-4-nitro-phenoxy]-2-(prop-2-enoylamino)benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acrylamido-5-[3-(2-keto-2-methoxy-ethyl)-4-nitro-phenoxy]benzoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H18N2O8/c1-4-18(23)21-16-7-5-14(11-15(16)20(25)29-3)30-13-6-8-17(22(26)27)12(9-13)10-19(24)28-2/h4-9,11H,1,10H2,2-3H3,(H,21,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HOCYELRNKPVSJU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.10631554 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H18N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)CC1=C(C=CC(=C1)OC2=CC(=C(C=C2)NC(=O)C=C)C(=O)OC)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)CC1=C(C=CC(=C1)OC2=CC(=C(C=C2)NC(=O)C=C)C(=O)OC)[N+](=O)[O-] 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 2021.05.07 414.10631554 30 0 0 0 0 0 0 0 1 -1