66900567 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 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 6 -1 10 1 1 1 2 2 3 3 4 5 6 7 8 9 9 9 10 11 11 12 12 12 13 14 14 15 16 16 16 17 17 18 19 20 21 21 22 25 26 26 27 27 27 28 28 28 29 29 11 14 23 27 24 28 23 24 10 10 25 13 25 36 20 15 17 13 15 23 18 19 21 30 19 20 24 18 31 32 33 22 22 34 35 26 29 37 38 39 40 41 42 43 44 45 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 5.4641 2.866 6.3301 3.732 8.0622 9.7942 8.9282 7.1962 5.4641 8.9282 5.4641 4.5981 5.4641 6.3301 4.5981 7.1962 6.3301 6.3301 6.3301 8.0622 7.1962 8.0622 3.732 7.1962 6.3301 6.3301 2 6.3301 7.1962 4.0611 6.8671 6.8671 5.7932 7.1962 8.5991 4.9272 5.7932 2.31 1.4631 1.69 5.7101 6.3301 6.9501 7.7331 7.1962 -0.75 1.75 -4.25 3.25 -4.25 -2.25 -3.75 3.25 3.25 -2.75 0.25 1.75 2.25 -1.25 0.75 -2.75 0.75 1.75 -2.25 -2.25 -0.75 -1.25 2.25 -3.75 3.75 4.75 2.25 -5.25 5.25 0.44 0.44 2.06 -2.56 -0.13 -0.94 3.56 5.06 2.7869 2.56 1.7131 -5.25 -5.87 -5.25 4.94 5.87 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 14 14 16 16 17 20 21 15 17 13 15 18 19 21 19 20 18 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 647 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 00000371E07B3C00000000000000000000000000000000000000306000000000000000014000001E00140000000C0C81980232CE82D04400890225D25B00820800252200288801066CCA0C263AC4B59B8639A8E6D411C8E9C7FAC8308E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-(3-methoxycarbonyl-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-methoxycarbonyl-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-methoxycarbonyl-4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-(3-methoxycarbonyl-4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-(3-methoxycarbonyl-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-carbomethoxy-4-nitro-phenoxy)benzoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H16N2O8/c1-4-17(22)20-15-7-5-11(9-13(15)18(23)27-2)29-12-6-8-16(21(25)26)14(10-12)19(24)28-3/h4-10H,1H2,2-3H3,(H,20,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GDTXWSDHISPMBS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.09066547 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H16N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1=C(C=CC(=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC)NC(=O)C=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1=C(C=CC(=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC)NC(=O)C=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 2021.05.07 400.09066547 29 0 0 0 0 0 0 0 1 -1